W. T. Borden

发表

Calculations predict that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.

Xue Zhang, D. Hrovat, W. T. Borden, 2010, Organic letters.

Experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.

A. Datta, Xue Zhang, D. Hrovat, 2010, Journal of the American Chemical Society.

Reactions that involve tunneling by carbon and the role that calculations have played in their study

W. T. Borden, 2016 .

Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone

Nicholas P. Bauman, Jun Shen, P. Piecuch, 2016 .

Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: how to confirm this computational prediction experimentally.

A. Datta, D. Hrovat, W. T. Borden, 2008, Journal of the American Chemical Society.

A theoretical determination of the electron affinity of methylene

E. Davidson, L. McMurchie, W. T. Borden, 1982 .

Ab initio calculation of the transition state for the Cope rearrangement

E. Davidson, K. Morokuma, Y. Osamura, 1984 .

Ab initio calculation of the effects of cyano substituents on the Cope rearrangement

K. Morokuma, K. Houk, D. Hrovat, 1990 .

Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes

Titus V. Albu, R. Moss, D. Truhlar, 2002 .

Differences Between Phenylcarbene and Phenylnitrene and the Ring Expansion Reactions They Undergo.

W. T. Borden, W. L. Karney, William L. Karney, 2002 .

Ab initio calculations of the singlet-triplet energy difference in phenylnitrene

D. Hrovat, W. T. Borden, E. E. Waali, 1992 .

Carbene Rearrangements Unsurpassed: Details of the C(7)H(6) Potential Energy Surface Revealed.

P. Schreiner, T. Hamilton, H. Schaefer III, 1996, The Journal of organic chemistry.

Ab Initio Study of the Ring Expansion of Phenylnitrene and Comparison with the Ring Expansion of Phenylcarbene

W. T. Borden, W. L. Karney, 1997 .

Why Does o-Fluorine Substitution Raise the Barrier to Ring Expansion of Phenylnitrene?

W. T. Borden, W. L. Karney, 1997 .

Transition-State Spectroscopy of Cyclooctatetraene

W. C. Lineberger, P. Wenthold, D. Hrovat, 1996, Science.

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

R. Hoffmann, W. T. Borden, T. Stuyver, 2017, Journal of the American Chemical Society.

The Cope Rearrangement Revisited Again. Results of Ab Initio Calculations beyond the CASSCF Level

K. Morokuma, D. Hrovat, W. T. Borden, 1994 .

Attempts to model neutral solitons in polyacetylene by ab initio and density functional methods. The nature of the spin distribution in polyenyl radicals

T. Bally, D. Hrovat, W. T. Borden, 2000 .

Ab initio and DFT calculations on the Cope rearrangement, a reaction with a chameleonic transition state

W. T. Borden, 2005 .

Chair and boat transition states for the Cope rearrangement. A CASSCF study

K. Morokuma, D. Hrovat, W. T. Borden, 1988 .

Carbon Tunneling from a Single Quantum State

Titus V. Albu, P. S. Zuev, D. Truhlar, 2003, Science.

AB INITIO CALCULATIONS INDICATE THAT A POLAR EFFECT CAUSES ABSTRACTION OF CUBYL HYDROGENS FROM METHYLCUBANE TO BE FAVORED KINETICALLY

D. Hrovat, W. T. Borden, 1994 .

Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures.

A. Datta, D. Hrovat, W. T. Borden, 2008, Journal of the American Chemical Society.

The Unpredictability of Research Directions and the Synergy between Theory and Experiment in Physical‐Organic Chemistry

W. T. Borden, 2016 .

Theoretical studies of diradicals containing four .pi. electrons

E. Davidson, W. T. Borden, 1981 .

The potential surface for planar cyclopropenyl radical and anion

E. Davidson, W. T. Borden, 1977 .

Stoichiometric oxidations of σ-bonds : Radical and possible non-radical pathways

E. Davidson, T. Matsuo, J. Mayer, 2006 .

Effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature.

A. Datta, Xue Zhang, D. Hrovat, 2011, Organic & biomolecular chemistry.

Why is (SiO)(4) calculated to be tetrahedral, whereas (CO)(4) is square planar? A molecular orbital analysis.

S. Kozuch, D. Hrovat, W. T. Borden, 2013, Journal of the American Chemical Society.

Ab Initio Calculations of the Effects of Geminal Silyl Substituents on the Stereomutation of Cyclopropane and on the Singlet−Triplet Splitting in Trimethylene

D. Hrovat, W. T. Borden, A. Skancke, 1998 .

A Computational Study of Reductive Elimination Reactions to Form C−H Bonds from Pt(II) and Pt(IV) Centers. Why Does Ligand Loss Precede Reductive Elimination from Six-Coordinate but Not Four-Coordinate Platinum?

W. T. Borden, Kevin L. Bartlett, A. .. Goldberg, 2000 .

The contributions of through-bond interactions to the singlet-triplet energy difference in 1,3-dehydrobenzene.

R. Hoffmann, Y. Mo, Haiyan Wei, 2009, The journal of physical chemistry. A.

Violations of Hund's rule in molecules — where to look for them and how to identify them

D. Hrovat, W. T. Borden, 1997 .

Allylic resonance - when is it unimportant?

E. Davidson, W. T. Borden, D. Feller, 1984 .

MCSCF/CI investigation of the low-lying potential energy surfaces of the formyloxyl radical, HCO2.cntdot.

E. Davidson, W. T. Borden, D. Feller, 1983 .

When is H3 stable to asymmetric distortion?

W. T. Borden, 1986 .

Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical.

Xue‐Bin Wang, D. Hrovat, W. T. Borden, 2019, The journal of physical chemistry. A.

Calculations of the relative energies of the low‐lying electronic states of 2,7‐naphthoquinodimethane and 2,7‐naphthoquinone. Substitution of oxygen for CH2 is predicted to increase the singlet‐triplet energy difference (ΔEST)

Xue‐Bin Wang, D. Hrovat, W. T. Borden, 2018 .

The negative ion photoelectron spectrum of meta-benzoquinone radical anion (MBQ˙⁻): a joint experimental and computational study.

S. Deng, Xue‐Bin Wang, D. Hrovat, 2014, Journal of the American Chemical Society.

The Importance of Including Dynamic Electron Correlation in ab initio Calculations

E. Davidson, W. T. Borden, 1996 .

Ab Initio CI Calculations of the Energy Difference between Trimethylenemethane and Butadiene

E. Davidson, W. T. Borden, D. Feller, 1983 .

The Importance of Including Dynamic Electron Correlation in ab initio Calculations

Ernest R. Davidson, E. Davidson, W. T. Borden, 1996 .

Symmetry breaking, diradicals, and Coping with and Coping without Ernest Davidson

W. T. Borden, 2002 .

Can a square or effectively square singlet be the ground state of cyclobutadiene

W. T. Borden, 1975 .

Triphenylcyclopropenide Anion in the Gas Phase

J. Bartmess, W. T. Borden, J. Kester, 1986 .

MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).

J. Hammond, J. Mayer, D. Hrovat, 2006, Journal of chemical theory and computation.

Violations of Hund's Rule in Non-Kekule Hydrocarbons: Theoretical Prediction and Experimental Verification

W. T. Borden, J. A. Berson, H. Iwamura, 1994 .

When is allylic resonance unimportant

E. Davidson, W. T. Borden, D. Feller, 1983 .

Factors controlling the barriers to degenerate hydrogen atom transfers.

C. Isborn, J. Mayer, D. Hrovat, 2005, Journal of the American Chemical Society.

Peracid oxidation of aliphatic amines: general synthesis of nitroalkanes

W. T. Borden, K. Gilbert, 1979 .

Ring-Expansion Reaction of Cyano-Substituted Singlet Phenyl Nitrenes: Theoretical Predictions and Kinetic Results from Laser Flash Photolysis and Chemical Trapping Experiments

N. Gritsan, W. T. Borden, Meng-Lin Tsao, 2001 .

The interplay of theory and experiment in the study of phenylnitrene.

N. Gritsan, W. T. Borden, C. Hadad, 2000, Accounts of chemical research.

Why Are Nitrenes More Stable than Carbenes? An Ab Initio Study

W. T. Borden, C. R. Kemnitz, W. L. Karney, 1998 .

Solvent Effects on the Ring Opening of Cyclopropanones to Oxyallyls: A Combined ab Initio and Monte Carlo Study

W. L. Jorgensen, Dongchul Lim, D. Hrovat, 1994 .

Ab initio MCSCF and CI calculations of the singlet-triplet energy differences in oxyallyl and in dimethyloxyallyl

M. B. Coolidge, K. Morokuma, K. Yamashita, 1990 .

Structure and stability of oxyallyl. An MCSCF study

K. Morokuma, Y. Osamura, W. T. Borden, 1984 .

Computational studies of the thermal fragmentation of P-arylphosphiranes: have arylphosphinidenes been generated by this method?

E. Davidson, P. Gaspar, D. Hrovat, 2005, Journal of the American Chemical Society.

Computational Study of Isomerization Reactions of Silacyclopropene

D. Hrovat, W. T. Borden, P. N. Skancke, 1999 .

Potential surface for the methylenecyclopropane rearrangement

E. Davidson, Kiyoshi Tanaka, W. T. Borden, 1982 .

Singlet-Triplet Energy Separations in Some Hydrocarbon Diradicals

E. Davidson, W. T. Borden, 1979 .

Some aspects of the potential surface for singlet trimethylenemethane

E. Davidson, W. T. Borden, 1977 .

A doubly pyramidalized olefin. Matrix isolation spectroscopy of tricyclo[3.3.2.03,7]dec-3(7)-ene

J. G. Radziszewski, J. Michl, G. Renzoni, 1986 .

Effect of carbon atom pyramidalization on the bonding in ethylene

E. Davidson, W. T. Borden, W. Volland, 1979 .

Qualitative Methods for Predicting the Ground States of Non-Kekule Hydrocarbons and the Effects of Heteroatom Substitution on the Ordering of the Electronic States

W. T. Borden, 1993 .

Formation of Ground State Triplet Diradicals from Annulated Rosarin Derivatives by Triprotonation.

K. Ohkubo, S. Fukuzumi, Dongho Kim, 2015, Journal of the American Chemical Society.

Very-low-lying electronic states result from n --> pi excitations in open-shell annulenes, annelated with alpha-dicarbonyl groups.

D. Hrovat, W. T. Borden, Xin Zhou, 2008, Organic letters.

NMR and molecular mechanics studies of the conformational dynamics of tricyclo[3.3.3.03,7]undecane derivatives

D. Hrovat, W. T. Borden, Joseph M. Smith, 1993 .

Dependence of the singlet-triplet splitting in heterosubstituted carbenes on the heteroatom electronegativity and conformation

E. Davidson, W. T. Borden, D. Feller, 1980 .

Ab initio calculations on 1,2,4,5-tetramethylenebenzene at geometries optimized by .pi.-CI calculations. Prediction of a singlet ground state for a disjoint diradical

D. Hrovat, W. T. Borden, J. A. Berson, 1986 .

Ab initio calculations on m-quinone. The ground state is a triplet

D. Hrovat, W. T. Borden, R. Fort, 1992 .

Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers.

W. Kaminsky, D. Hrovat, W. T. Borden, 2009, Journal of the American Chemical Society.

How to make the σ0π2 singlet the ground state of carbenes.

R. Hoffmann, A. Rogachev, D. Hrovat, 2013, Journal of the American Chemical Society.

Cycloaddition of N-phenyltriazolinedione to octamethylsemibullvalene and relative ease of nitrogen extrusion from the derived azo adducts

A. Gold, W. T. Borden, Y. Toong, 1975 .

Synchronized aromaticity as an enthalpic driving force for the aromatic Cope rearrangement.

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2012, Journal of the American Chemical Society.

B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*

David A. Hrovat, Weston Thatcher Borden, Richard Vaughan Williams, 2001, J. Comput. Chem..

The effects of orbital interactions on the geometries of some annelated benzenes

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2011 .

Mechanism of hydride attack in the reduction of trans-1-tert-butyl-3-phenylallyl and 1-tert-butyl-3-phenylpropargyl alcohols

W. T. Borden, 1970 .

Why does perfluorination render bicyclo[2.2.0]hex-1(4)-ene stable toward dimerization? Calculations provide the answers.

Haiyan Wei, D. Hrovat, W. T. Borden, 2006, Journal of the American Chemical Society.

Synthesis and spectroscopy of tricyclo[3.3.3.03,7]undec-3(7)-ene: confirmation of computational predictions regarding the effects of pyramidalization on alkene ionization energies and electron affinities

M. Allan, K. Asmis, E. Haselbach, 1993 .

Synthesis and dimerization of tricyclo[3.3.3.02,6]undec-2(6)-ene. X-ray structure of the dimer as evidence for a concerted ene reaction in dimer formation

J. Clardy, K. Hirotsu, W. T. Borden, 1977 .

Proton-coupled electron transfer versus hydrogen atom transfer in benzyl/toluene, methoxyl/methanol, and phenoxyl/phenol self-exchange reactions.

Weston Thatcher Borden, Jennie L. Thomas, J. Mayer, 2002, Journal of the American Chemical Society.

Transannular ring closure by reduction of cyclooctane-1,5-diones. Synthesis of a bisnoradamantan-1-o1

W. T. Borden, T. Ravindranathan, 1971 .

A configuration interaction treatment of 1E' trimethylenemethane

W. T. Borden, 1976 .

CASSCF calculations find that a D8h geometry is the transition state for double bond shifting in cyclooctatetraene

David A. Hrovat, Weston Thatcher Borden, D. Hrovat, 1992 .

A Becke3LYP/6-31G* Study of the Cope Rearrangements of Substituted 1,5-Hexadienes Provides Computational Evidence for a Chameleonic Transition State

K. N. Houk, David A. Hrovat, Weston Thatcher Borden, 1999 .

Transition structures for the Claisen rearrangement

Andrew Komornicki, Kendall N. Houk, Nelson G. Rondan, 1988 .

With a little help from my friends: forty years of fruitful chemical collaborations.

W. T. Borden, 2011, The Journal of organic chemistry.

Stereochemistry of the thermal and photochemical rearrangement of 7,7-dimethylbicyclo[4.1.1]octa-2,4-diene to 8,8-dimethylbicyclo[5.1.0]octa-2,4-diene

W. T. Borden, S. D. Young, J. Lee, 1980 .

AB INITIO CALCULATIONS ON 1,3,5-TRIMETHYLENEBENZENE AND ITS NEGATIVE ION PROVIDE PREDICTIONS ABOUT THE PHOTOELECTRON SPECTRUM OF THE ION

W. T. Borden, C. R. Kemnitz, A. Squires, 1997 .

Ab initio study of m-benzoquinodimethane

E. Davidson, K. Morokuma, S. Kato, 1983 .

Calculations on 1,8‐naphthoquinone predict that the ground state of this diradical is a singlet

David A. Hrovat, Xue-Bin Wang, Weston Thatcher Borden, 2018, J. Comput. Chem..

Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State.

Xue‐Bin Wang, D. Hrovat, W. T. Borden, 2015, Journal of the American Chemical Society.

Diradicals – A Fifty Year Fascination

W. T. Borden, 2015 .

The negative ion photoelectron spectrum of cyclopropane-1,2,3-trione radical anion, (CO)3(•-)--a joint experimental and computational study.

R. West, S. Deng, Xue‐Bin Wang, 2014, Journal of the American Chemical Society.

The effects of heteroatom substitution on the singlet–triplet energy differences in diradicals—ab initio calculations of ΔEST in meta-benzoquinomethane and in 1,3-naphthoquinomethane

M. Murcko, D. Hrovat, W. T. Borden, 1998 .

A B3LYP study of the effects of phenyl substituents on 1,5-hydrogen shifts in 3-(Z)-1,3-pentadiene provides evidence against a chameleonic transition structure.

Weston Thatcher Borden, D. Hrovat, W. T. Borden, 2004, Journal of the American Chemical Society.

Chemical consequences of orbital interactions in hydrocarbons containing unsaturativety bridged small rings

W. L. Jorgensen, W. T. Borden, 1973 .

Ab initio calculations of the relative strengths of the .pi. bonds in acetylene and ethylene and of their effect on the relative energies of .pi.-bond addition reactions

W. T. Borden, A. Nicolaides, 1991 .

Why are .pi. bonds to phosphorus more stable toward addition reactions than .pi. bonds to silicon

Huai Sun, D. Hrovat, W. T. Borden, 1987 .

Stereochemistry of electrophilic attack on the putative carbanion intermediate in the base-catalyzed ketonization of 3,7-dimethyltricyclo[3.3.0.03,7]octan-1-ol. Evidence against an SE1 mechanism for ketonization

W. T. Borden, A. B. Crow, 1979 .

Reaction of 2-phenylallylic alcohols with lithium aluminium hydride

W. T. Borden, M. Scott, 1971 .

Effects of filled .pi. and unfilled .sigma. molecular orbital interactions on molecular structure

W. T. Borden, W. Cherry, N. Epiotis, 1977 .

Lowest singlet state of planar trimethylenemethane

W. T. Borden, 1975 .

The synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.

W. C. Lineberger, Weston Thatcher Borden, W Carl Lineberger, 2011, Physical chemistry chemical physics : PCCP.

Ab initio Calculations on 1,2,4,5-Tetramethylenebenzene at Geometries Optimized by π-CI Calculations. Prediction of a Singlet Ground State for a Disjoint Diradical.

D. Hrovat, W. T. Borden, J. A. Berson, 1986 .

A synthesis of optically active 1, 3-DI--butylallene from propargylic derivatives by hydride displacement

E. Corey, W. T. Borden, 1969 .

Calculations of the effects of methyl groups on the energy differences between cyclooctatetraene and bicyclo[4.2.0]octa-2,4,7-triene and between their iron tricarbonyl complexes.

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2012, The Journal of organic chemistry.

Synthesis, trapping, and dimerization of 9,10-benzotricyclo[3.3.2.03,7]deca-3(7),9(10)-diene. X-ray crystal structure of the dimer

J. Clardy, K. Hirotsu, W. T. Borden, 1977 .

Synthesis of Alkenes with Pyramidalized Double Bonds - Unnatural Products of Theoretical Interest

W. T. Borden, 1996 .

How important is bishomoaromatic stabilization in determining the relative barrier heights for the degenerate Cope rearrangements of semibullvalene, barbaralane, bullvalene, and dihydrobullvalene?

E. Brown, D. Hrovat, W. T. Borden, 2005, The Journal of organic chemistry.

Negative Ion Photoelectron Spectroscopy and Its Use in Investigating the Transition States for Some Organic Reactions

W. T. Borden, 2017 .

Cooperative and competitive effects associated with Fe(CO)3 binding to annelated benzenes

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2013 .

Computational Study of Reductive Elimination Reactions to Form C−H Bonds from Platinum(II) and Platinum(IV) Centers with Strongly Coordinating Trimethylphosphine Ligands

W. T. Borden, Kevin L. Bartlett, A. .. Goldberg, 2001 .

Calculations of the energies of the low‐lying electronic states of dioxatrimethylenemethane (H2CCO2) and prediction of the negative ion photoelectron (NIPE) spectrum of its radical anion

D. Hrovat, W. T. Borden, Bo Chen, 2017 .

The lowest singlet and triplet States of the oxyallyl diradical.

W. C. Lineberger, S. Blanksby, T. Ichino, 2009, Angewandte Chemie.

Calculations on Open‐Shell Molecules: A Beginner's Guide

Weston Thatcher Borden, T. Bally, W. T. Borden, 2007 .

An experimental and computational study of the ions formed by the reaction of cyclopentanone with O

V. Bierbaum, S. Kato, W. T. Borden, 2005 .

Why does formation of 1,3-dimethylenecyclobutane-2,4-diyl from 1,3-dimethylenecyclobutane show a large positive deviation from bond enthalpy additivity?

W. T. Borden, Daisy Y. Zhang, 2000 .

Singlet and triplet excited states of a pyramidalized alkene: Electron-energy-loss spectra, photoelectron spectra, and calculations of the excited states of tricyclo[3.3.3.03,7]undec-3(7)-ene

S. Grimme, M. Allan, D. Hrovat, 1997 .

Through-bond interactions in the diradical intermediates formed in the rearrangements of bicyclo[n.m.0]alkatetraenes.

Charity Flener Lovitt, R. Gleiter, Hao Dong, 2010, Journal of the American Chemical Society.

Synthesis and Study of the (Ph3P)2Pt Complexes of Three Members of a Series of Highly Pyramidalized Alkenes

W. T. Borden, A. Nicolaides, Alok Kumar, 1995 .

Synthesis of 10-selenatricyclo[3.3.3.03,7]undec-3(7)-ene. X-ray structure of an alkene containing a pyramidalized double bond

J. Clardy, J. Mitchell, D. Hrovat, 1987 .

Spectroscopic Characterization, Computational Investigation, and Comparisons of ECX- (E = As, P, and N; X = S and O) Anions.

Xue‐Bin Wang, M. Driess, Wesley J. Transue, 2017, Journal of the American Chemical Society.

What Accounts for the Remarkable Difference between Silabenzene and Phosphabenzene in Stability toward Dimerization

W. T. Borden, ‡. A. Eric Clot, 2000 .

Synthesis of 7-carboxytricyclo[3.3.1.03,7]nonan-3-ol

G. Renzoni, W. T. Borden, 1983 .

The Cope Rearrangement of 1,5-Dimethylsemibullvalene-2(4)-d1 : Experimental Evidence for Heavy-Atom Tunneling.

W. T. Borden, W. Sander, T. Schleif, 2017, Angewandte Chemie.

Ab Initio Calculations of the Relative Resonance Stabilization Energies of Allyl and Benzyl Radicals

D. Hrovat, W. T. Borden, 1994 .

Evidence for the formation of the (Ph3P)2Pt complex of 3,7-dimethyltricyclo[3.3.0.03,7]oct-1(5)-ene, the most highly pyramidalized alkene in a homologous series. Isolation and X-ray structure of the product of the ethanol addition to the complex.

A. Tasiopoulos, W. T. Borden, Xin Zhou, 2006, Organic letters.

Effects of electron repulsion in conjugated hydrocarbon diradicals

E. Davidson, W. T. Borden, 1977 .

Ab Initio and Density Functional Theory Calculations on Heteroatom Analogues of Trimethylenemethane Radical Ions. Can a Quartet Be the Ground State

E. Brown, W. T. Borden, 2002 .

Effects of electron repulsion in conjugated hydrocarbon diradicals

Ernest R. Davidson, Weston Thatcher Borden, E. Davidson, 1977 .

The potential surface for the cyclobutadiene radical cation

E. Davidson, W. T. Borden, D. Feller, 1981 .

Synthesis of Alkenes with Pyramidalized Double Bonds ‐ Unnatural Products of Theoretical Interest

W. T. Borden, 1996 .

Differences in expected stability of the triplet state in cyclic π-systems containing 4n electrons

W. T. Borden, 1969 .

Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer.

A. Datta, D. Hrovat, W. T. Borden, 2009, Journal of the American Chemical Society.

Has the trimethylene radical cation been observed?: An Ab initio molecular orbital study

D. Hrovat, W. T. Borden, P. Du, 1986 .

Tunneling in the 1,5-hydrogen shift reactions of 1,3-cyclopentadiene and 5-methyl-1,3-cyclopentadiene.

D. Hrovat, W. T. Borden, G. Shelton, 2007, Journal of the American Chemical Society.

Oxidation of tertiary silanes by osmium tetroxide.

D. Hrovat, W. T. Borden, E. Gunn, 2007, Inorganic chemistry.

Study of the chemistry of ortho- and para-biphenylnitrenes by laser flash photolysis and time-resolved IR experiments and by B3LYP and CASPT2 calculations.

N. Gritsan, D. Hrovat, W. T. Borden, 2003, Journal of the American Chemical Society.

Ab Initio Calculations Show Why m-Phenylene Is Not Always a Ferromagnetic Coupler

D. Hrovat, W. T. Borden, Shu Fang, 1995 .

Is hyperconjugation responsible for the “gauche effect” in 1-fluoropropane and other 2-substituted-1-fluoroethanes?†

R. W. Hoffmann, D. Hrovat, W. T. Borden, 1999 .

The Study of Nitrenes by Theoretical Methods

N. Gritsan, W. T. Borden, M. Platz, 2005 .

A new synthesis of bicyclo [4.1.1] octa-2,4-diene and its cycloaddition reactions with dienophiles

W. T. Borden, T. Yin, J. Lee, 1985 .

Flow system pyrolysis of 7,7-dimethylbicyclo[4.1.1]octa-2,4-diene

W. T. Borden, S. D. Young, 1980 .

FLOW SYSTEM PYROLYSIS OF 7,7-DIMETHYLBICYCLO(4.1.1)OCTA-2,4-DIENE

W. T. Borden, S. D. Young, 1980 .

Ab initio calculations of the relative energies of homocub-1(9)-ene and homocub-9-ylidene. How strong is the twisted ".pi." bond in the olefin? What is the ground state of the carbene?

D. Hrovat, W. T. Borden, 1992 .

Ab initio calculations of the relative energies of 1,2-, 1,3-, and 1,4-dehydrocubane: prediction of dominant through-bond interaction in 1,4-dehydrocubane

D. Hrovat, W. T. Borden, 1990 .

Synthesis of homocub-4(5)-ene: confirmation of a computational prediction

D. Hrovat, W. T. Borden, 1988 .

Calculations predict a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.

A. Datta, Xue Zhang, D. Hrovat, 2009, Journal of the American Chemical Society.

Photoelectron spectroscopic study of the oxyallyl diradical.

W. C. Lineberger, S. Blanksby, T. Ichino, 2011, The journal of physical chemistry. A.

Synthesis of Homocub-4(5)-ene: Confirmation of a Computational Prediction.

D. Hrovat, W. T. Borden, 1989 .

AB INITIO CALCULATIONS ON THE INTERCONVERSION OF HOMOCUB-1(9)-ENE AND HOMOCUB-9-YLIDENE

D. Hrovat, W. T. Borden, 1997 .

Matrix Isolation of Perfluorinated p-Benzyne.

D. Hrovat, W. T. Borden, H. Wenk, 2001, Angewandte Chemie.

What accounts for the difference between singlet phenylphosphinidene and singlet phenylnitrene in reactivity toward ring expansion?

P. Gaspar, W. T. Borden, John Morrison Galbraith, 2002, Journal of the American Chemical Society.

The potential surfaces for the lowest singlet and triplet states of cyclobutadiene

E. Davidson, W. T. Borden, P. Hart, 2002 .

Experimental and Theoretical Studies of the F• + H-F Transition-State Region by Photodetachment of [F-H-F].

Xue‐Bin Wang, A. McCoy, W. T. Borden, 2017, The journal of physical chemistry. A.

MCSCF/CI investigation of the low-lying potential energy surfaces of the formyloxyl radical, HCO2.cntdot.

E. Davidson, W. T. Borden, D. Feller, 1983 .

CI calculations on didehydrobenzenes predict heats of formation for the meta and para isomers that are substantially higher than previous experimental values

Weston Thatcher Borden, W. T. Borden, Athanassios Nicolaides, 1993 .

Effects of electron donation into C–F σ* orbitals: explanations, predictions and experimental tests

W. T. Borden, 1998 .

Ab initio calculations on the lowest .pi. state of difluorocarbene radical cation

D. Hrovat, W. T. Borden, 1985 .

H. C. Longuet-Higgins: The Man and His Science

W. T. Borden, 2013 .

Effects of spiroconjugation on the calculated singlet-triplet energy gap in 2,2-dialkoxycyclopentane-1,3-diyls and on the experimental electronic absorption spectra of singlet 1,3-diphenyl derivatives. Assignment of the lowest-energy electronic transition of singlet cyclopentane-1,3-diyls.

W. Adam, D. Hrovat, W. T. Borden, 2004, Journal of the American Chemical Society.

Ab initio calculations on the stereomutation of 1,1-difluorocyclopropane. Prediction of a substantial preference for coupled disrotation of the methylene groups

D. Hrovat, W. T. Borden, S. J. Getty, 1994 .

Calculations of the Equilibrium Isotope Effects on the Reductions of Benzene-d6 and Cyclooctatetraene-d8

D. Hrovat, W. T. Borden, J. H. Hammons, 1997 .

A theoretical study of the acetaldehyde-derived radical

E. Davidson, W. T. Borden, D. Feller, 1982 .

Potential surfaces for the planar cyclopentadienyl radical and cation

E. Davidson, W. T. Borden, 1979 .

PROTON AFFINITIES OF FREE RADICALS MEASURED BY THE KINETIC METHOD

R. Cooks, S. H. Hoke, D. Hrovat, 1994 .

RHF and two-configuration SCF calculations are inappropriate for conjugated diradicals

E. Davidson, W. T. Borden, D. Feller, 1982 .

Calculation of zero field splitting parameters for trimethylenemethane

E. Davidson, W. T. Borden, D. Feller, 1981 .

Configuration interaction calculations for 1E′ trimethylenemethane

E. Davidson, W. T. Borden, 1976 .

Effect of Olefin Pyramidalization on the Proton Affinity of Tricyclo[3.3.3.03,7]undec-3(7)-ene as Determined by ab Initio Calculations and Kinetic Method Measurements

R. Cooks, S. H. Hoke, D. Hrovat, 1996 .

Electronic Structure and Isomerism in Allene

W. T. Borden, 1966 .

Variations in Rotational Barriers of Allyl and Benzyl Cations, Anions, and Radicals.

K. Houk, T. Bally, W. T. Borden, 2016, The Journal of organic chemistry.

Evidence for rapid pseudorotation in triphenylcyclopropenyl anion

G. Renzoni, W. T. Borden, Hans Gunter Koser, 1983 .

A four step synthesis from α-pinene of 7,7-dimethylbicyclo[4.1.1]octa-2,4-diene

W. T. Borden, S. D. Young, 1976 .

Ab initio calculations of the barrier to CF2 rotation in 1,1,3,3-tetrafluoropropenyl radical

M. B. Coolidge, W. T. Borden, J. H. Hammons, 1990 .

The "bond-stretched invertomer" of hexafluorocyclopropane--a new type of reactive intermediate.

W. R. Dolbier, Haiyan Wei, D. Hrovat, 2007, Angewandte Chemie.

Ab Initio calculations of the potential surfaces for rearrangement of methylenecyclopropane and 2,2-difluoromethylenecyclopropane. Why do the geminal fluorines have little effect on lowering the activation energy?†

D. Hrovat, W. T. Borden, S. B. Lewis, 1999 .

Potential surfaces for cyclopropane stereomutations: what a difference geminal fluorines make

J. Xu, D. Hrovat, W. T. Borden, 1994 .

Effects of CF2 group pyramidalization in the 1,1,3,3‐tetrafluoropropenyl anion

D. Hrovat, W. T. Borden, J. H. Hammons, 1990 .

The stereochemistry of hydride attack in the reduction of 1-tert-butyl-3-phenylallyl alcohol

W. T. Borden, 1968 .

A Computational Study of the Interactions among the Nitro Groups in Octanitrocubane

Bart Kahr, Philip E. Eaton, David A. Hrovat, 2001 .

Ab initio calculations of the barriers to rotation in 1,1-difluoroallyl radical and an analysis of the factors that govern rotational barriers in fluorinated allylic radicals

W. T. Borden, A. Nicolaides, 1992 .

Stereomutation of cyclopropane revisited. An ab initio investigation of the potential surface and calculation of secondary isotope effects

E. Davidson, W. T. Borden, S. J. Getty, 1992 .

Why does tetrafluoroethylene not undergo Diels-Alder reaction with 1,3-butadiene? An ab initio investigation

W. T. Borden, S. J. Getty, 1991 .

Ab initio calculations on borylphosphines: prediction of a synergistic substituent effect in diborylphosphine

M. B. Coolidge, W. T. Borden, 1990 .

Why is the .pi. bond in tetrafluoroethylene weaker than that in ethylene? An ab initio investigation

W. T. Borden, S. Wang, 1989 .

Ab initio calculations of the effects of substituents on the stabilization of silyl radicals versus methyl radicals

M. B. Coolidge, W. T. Borden, 1988 .

Symmetry breaking in polyatomic molecules: real and artifactual

E. Davidson, W. T. Borden, 1983 .

Ab initio calculations of the potential surface for rearrangement of 2,2,3,3-tetrafluoromethylenecyclopropane to 1-(difluoromethylene)-2,2-difluorocyclopropane.

Haiyan Wei, D. Hrovat, W. T. Borden, 2006, Journal of the American Chemical Society.

Why Are Methylenecyclopropane and 1-Methylcylopropene More “Strained” than Methylcyclopropane?

W. T. Borden, W. T. Johnson, 1997 .

Heavy-atom tunneling in the ring opening of a strained cyclopropene at very low temperatures.

D. Hrovat, W. T. Borden, W. Sander, 2014, Chemistry.

Transient Spectroscopy of a Derivative of 2,2-Difluoro-1,3-diphenylcyclopentane-1,3-diylA Persistent Localized Singlet 1,3-Diradical

C. Burda, W. Adam, D. Hrovat, 1998 .

Ab Initio Calculations of the Potential Surfaces for the Lowest Singlet and Triplet States of 2,2-Difluorocyclopentane-1,3-diyl. The singlet Diradical Lies Below the Triplet

D. Hrovat, W. T. Borden, J. Xu, 1994 .

Ab initio calculations predict a singlet ground state for tetramethyleneethane

W. T. Borden, P. Du, 1987 .

The electronic nature of trimethylenemethane

W. T. Borden, 1967 .

Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations

R. Gleiter, D. Hrovat, W. T. Borden, 2009 .

VIOLATIONS OF HUND'S RULE IN ORGANIC DIRADICALS – WHERE TO LOOK FOR VIOLATIONS AND HOW TO IDENTIFY THEM

D. Hrovat, W. T. Borden, 1997 .

Ab initio Calculations Predict a Singlet Ground State for Tetramethyleneethane.

W. T. Borden, P. Du, 1987 .

Theoretical Analysis of the Fragmentation of (CO)5: A Symmetry-Allowed Highly Exothermic Reaction that Follows a Stepwise Pathway.

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2015, The Journal of organic chemistry.

MIT Open Access Articles A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-Triazolate Anion, HCPN₃

Xue‐Bin Wang, Wesley J. Transue, C. Cummins, 2022 .

A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3(.).

Xue‐Bin Wang, Wesley J. Transue, C. Cummins, 2016, The journal of physical chemistry. A.

The iconoclastic dynamics of the 1,2,6-heptatriene rearrangement.

Stefan L. Debbert, D. Hrovat, W. T. Borden, 2002, Journal of the American Chemical Society.

CASSCF and CASPT2 calculations on the cleavage and ring inversion of bicyclo[2.2.0]hexane find that these reactions involve formation of a common twist-boat diradical intermediate.

D. Hrovat, W. T. Borden, 2001, Journal of the American Chemical Society.

AB INITIO AND DFT CALCULATIONS ON THE COPE REARRANGEMENT OF 1,2,6-HEPTATRIENE

D. Hrovat, W. T. Borden, A. Duncan, 1999 .

MCSCF and CASPT2N Calculations on the Excited States of 1,2,4,5-Tetramethylenebenzene. The UV-Vis Spectrum Observed Belongs to the Singlet State of the Diradical

D. Hrovat, W. T. Borden, 1994 .

Electron repulsion pericyclic transition states

L. Salem, W. T. Borden, 1973 .

Transannular photochemical ring closure of 1,2,5,6-tetramethylenecyclooctane as a synthetic route to small-ring propellanes

W. T. Borden, H. Reich, R. Weinberg, 1975 .

Investigation of Cyclopropane Stereomutation by Quasiclassical Trajectories on an Analytical Potential Energy Surface

D. Hrovat, W. T. Borden, Shu Fang, 1997 .

Experimental Study of the Stereomutation of 1,1-Difluoro-2-ethyl-3-methylcyclopropane Confirms the Predicted Preference for Disrotatory Ring Opening and Closure

W. R. Dolbier, F. Tian, M. Bartberger, 1998 .

Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2011 .

A Novel Synthesis of β‐Lactone Precursors of Pyramidalized Alkenes.

G. Renzoni, W. T. Borden, F. Miyake, 1986 .

TRANSANNULAR PHOTOCHEMICAL RING CLOSURE OF 1,2,5,6-TETRAMETHYLENCYCLOOCTANE AS A SYNTHETIC ROUTE TO SMALL-RING PROPELLANES

W. T. Borden, H. Reich, R. Weinberg, 1975 .

Ab initio calculations on the ring opening of cyclopropane radical cation. Trimethylene radical cation is not a stable intermediate

D. Hrovat, W. T. Borden, P. Du, 1988 .

Identification of surface active agents in admixture by thin layer chromatography

W. T. Borden, C. Desmond, 1964 .

Ligand-assisted reduction of osmium tetroxide with molecular hydrogen via a [3+2] mechanism.

E. Davidson, D. Hrovat, W. T. Borden, 2005, Journal of the American Chemical Society.

Computational and ¹³C investigations of the diazadienes and oxazadienes formed via the rearrangement of methylenecyclopropyl hydrazones and oximes.

Mark E. Scott, M. Lautens, D. Hrovat, 2014, Organic letters.

The ground state of (CS)4 is different from that of (CO)4: an experimental test of a computational prediction by negative ion photoelectron spectroscopy.

Xue‐Bin Wang, Zhenrong Sun, D. Hrovat, 2013, The journal of physical chemistry. A.

Like (CO)4, Do (CS)4 and (CSe)4 have a triplet ground state?

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2013, Chemistry.

Negative ion photoelectron spectroscopy confirms the prediction that (CO)5 and (CO)6 each has a singlet ground state.

Xue‐Bin Wang, D. Hrovat, W. T. Borden, 2013, Journal of the American Chemical Society.

Molecular orbitals of the oxocarbons (CO)n, n = 2-6. Why does (CO)4 have a triplet ground state?

R. Hoffmann, R. Gleiter, D. Hrovat, 2012, Journal of the American Chemical Society.

Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes.

Sebastian Kozuch, Weston Thatcher Borden, P. Schreiner, 2017, Journal of the American Chemical Society.

Calculations on tunneling in the reactions of noradamantyl carbenes.

S. Kozuch, Xue Zhang, D. Hrovat, 2013, Journal of the American Chemical Society.

AB INITIO CALCULATIONS ON THE DIPHOSPHINE RADICAL CATION (P2H4+.CNTDOT.)

E. Davidson, W. T. Borden, D. Feller, 1985 .

Why is tetra-tert-butylcyclobutadiene almost square?

E. Davidson, W. T. Borden, 1980 .

Ab initio calculations of the olefin strain energies of some pyramidalized alkenes

D. Hrovat, W. T. Borden, 1988 .

Photoelectron spectroscopy and theoretical studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the electronic structures of the whole family of ECX- anions.

Xue‐Bin Wang, W. T. Borden, J. Goicoechea, 2019, Angewandte Chemie.

Photoelectron Spectroscopy and Theoretical Studies of PCSe − , AsCS − , AsCSe − , and NCSe − : Insights into the Electronic Structures of the Whole Family of ECX − Anions (E=N, P, As; X=O, S, Se)

Xue‐Bin Wang, W. T. Borden, J. Goicoechea, 2019, Angewandte Chemie.

Cooperative and Competitive Substituent Effects on the Cope Rearrangements of Phenyl-Substituted 1,5-Hexadienes Elucidated by Becke3LYP/6-31G* Calculations

David A. Hrovat, Weston Thatcher Borden, D. Hrovat, 2000 .

A serendipitous synthesis of 1,2,5,6-tetramethyl-3,4,7,8-tetramethylenetricyclo[3.3.0.02,6]octane

A. Gold, W. T. Borden, S. D. Young, 1978 .

Synthesis and thermal reorganization of 1,2,5,6-tetramethyl-3,4,7,8-tetramethylenecyclooctadiene

A. Gold, W. T. Borden, 1971 .

Orbital interactions in molecules containing unsaturatively bridged cyclobutane and bicyclobutane rings

W. L. Jorgensen, W. T. Borden, 1975 .

A SERENDIPITOUS SYNTHESIS OF 1,2,5,6-TETRAMETHYL-3,4,7,8-TETRAMETHYLENETRICYCLO(3.3.0.02,6)OCTANE

A. Gold, W. T. Borden, S. D. Young, 1978 .

Current applications of computational chemistry in JACS--molecules, mechanisms, and materials.

W. T. Borden, 2011, Journal of the American Chemical Society.

Synchronicity in Multibond Reactions

Kendall N. Houk, Weston Thatcher Borden, K. Houk, 1988 .

Regarding the mechanism of carbon-hydrogen bond acidification by sulfur

E. Davidson, N. Andersen, W. T. Borden, 1978 .

The search for bishomoaromatic semibullvalenes and barbaralanes: computational evidence of their identification by UV/Vis and IR spectroscopy and prediction of the existence of a blue bishomoaromatic semibullvalene.

D. Hrovat, W. T. Borden, H. Quast, 2002, Journal of the American Chemical Society.

Effect of through-bond interaction on terminal methylene rotation in the tetramethylene diradical

E. Davidson, W. T. Borden, 1980 .

Experimental and theoretical study of stabilization of delocalized forms of semibullvalenes and barbaralanes by dipolar and polarizable solvents. Observation of a delocalized structure that is lower in free energy than the localized form.

C. Cramer, D. Hrovat, W. T. Borden, 2005, The Journal of organic chemistry.

Modern molecular orbital theory for organic chemists

W. T. Borden, 1975 .

A perimidine-derived non-Kekulé triplet diradical.

D. Hrovat, W. T. Borden, H. Quast, 2008, The Journal of organic chemistry.

The singlet and triplet state rotational potential surfaces for dihydroxycarbene

E. Davidson, W. T. Borden, D. Feller, 1979 .

Why Are Addition Reactions to N2 Thermodynamically Unfavorable?

W. T. Borden, 2017, The journal of physical chemistry. A.

Oxidation of 7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-ol. Convenient synthesis of bicyclo[3.3.1]nonane-3,7-dione

W. T. Borden, Julie A. Zalikowski, K. Gilbert, 1980 .

CASSCF and CASPT2 ab initio electronic structure calculations find singlet methylnitrene is an energy minimum

G. Ellison, W. T. Borden, C. R. Kemnitz, 2000 .

CASSCF and CASPT2N Calculations Predict Singlet Cyclopentan-2-one-1,3-diyl is Stable toward Closure to Bicyclo[2.1.0]pentan-5-one

W. T. Borden, Helen K. Powell, 1995 .

Formation of Ground State Triplet Diradicals from Annulated Rosarin Derivatives by Triprotonation.

K. Ohkubo, S. Fukuzumi, Dongho Kim, 2015, Journal of the American Chemical Society.

W. C. Lineberger, W. T. Borden, 2011, Physical chemistry chemical physics : PCCP.

Negative ion photoelectron spectroscopy of P2N3–: electron affinity and electronic structures of P2N3˙

Wesley J. Transue, C. Cummins, D. Hrovat, 2016, Chemical science.

Ab initio calculations on (H3P)2Pt(C2H4). The effect of alkene pyramidalization on internal rotation and alkene binding energies

K. Morokuma, W. T. Borden, 1991 .

Synchronized aromaticity as an enthalpic driving force for the aromatic Cope rearrangement.

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2012, Journal of the American Chemical Society.

Nitroxyl radical plus hydroxylamine pseudo self-exchange reactions: tunneling in hydrogen atom transfer.

A. Datta, J. Mayer, D. Hrovat, 2009, Journal of the American Chemical Society.

Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers.

W. Kaminsky, J. Mayer, D. Hrovat, 2009, Journal of the American Chemical Society.

Calculations of the effects of methyl groups on the energy differences between cyclooctatetraene and bicyclo[4.2.0]octa-2,4,7-triene and between their iron tricarbonyl complexes.

D. Hrovat, W. T. Borden, Xiaoguang Bao, 2012, The Journal of organic chemistry.