T. Sordo

发表

[W(CO)5]-catalyzed endo- or exo-cycloisomerization reactions of 1,1-disubstituted 4-pentyn-1-ols: experimental and theoretical studies.

P. Campomanes, F. J. Fañanás, F. Rodríguez, 2005, Chemistry.

Some comments on the counterpoise correction for the basis set superposition error at the correlated level

J. Sordo,, T. Sordo, D. Cook, 1993 .

NH3-Assisted Ammonolysis of β-Lactams: A Theoretical Study

D. Suárez, N. Díaz, T. Sordo, 1999 .

A theoretical analysis of the coordination modes of CuII with penicillins: activation of the beta-lactam C-N bond.

P. Campomanes, R. López, M. I. Menéndez, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

On the Mechanism of Gold(I)-Catalyzed Ring Expansion of Cyclopropanols: Theoretical Calculations Uncover a Bottle-Neck 1,4-H Shift and Suggest Adequate Reaction Conditions

D. Ardura, T. Sordo, 2008 .

Structure, aromaticity, and bonding in subporphyrins: theoretical study of [14]tribenzosubporphine(1.1.1)hydroxyboron(III) and [14]subporphine(1.1.1)hydroxyboron(III) complexes

P. Campomanes, M. I. Menéndez, T. Sordo, 2007 .

A theoretical proposal for the synthesis of carbapenems from 4-(2-propynyl)azetidinones promoted by [W(CO)5] as an alternative to the Ag+-assisted process.

P. Campomanes, M. I. Menéndez, T. Sordo, 2006, Chemistry.

Theoretical study of the gas-phase addition of HF and HCl to ethylene: analysis of the catalytic action of a second hydrogen halide molecule

M. I. Menéndez, T. Sordo, J. Sordo, 1996 .

Ab initio study of the effect of CH ··· O hydrogen bonding on the exo/endo stereoselectivity of Diels‐Alder reactions of 2‐substituted‐1,3‐dienes with sulfur dioxide

D. Suárez, R. López, T. Sordo, 1996 .

Solvent effects on hetero Diels–Alder reactions of sulfur dioxide with 1,3-dienes

D. Suárez, X. Assfeld, M. Ruiz‐López, 1994 .

Formation of trichlorinated dibenzo-p-dioxins from 2,4-dichlorophenol and 2,4,5-trichlorophenolate: a theoretical study.

D. Suárez, Ernesto Suárez, R. López, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems

D. Suárez, R. López, M. I. Menéndez, 1993 .

Concerning the orientation in free radical additions to olefins

J. Poblet, E. Canadell, T. Sordo, 1983 .

On the counterpoise correction for the basis set superposition error in large systems

S. Chin, T. Sordo, J. Sordo, 1988 .

An ab initio study of the reaction of propargyl cation with water

R. López, M. I. Menéndez, T. Sordo, 2004 .

An AM1 study on π-facial selectivity in Diels-Alder reactions of 2-aza-1, 3-dienes with azodienophiles

S. Fustero, J. Barluenga, T. Sordo, 1994 .

Torquoelectronic effect in the control of the stereoselectivity of ketene-imine cycloaddition reactions

T. Sordo, R. Lopez, Javier González, 1993 .

An ab initio study on the mechanism of the ketene-imine cycloaddition reaction

T. Sordo, Javier González, J. Sordo, 1992 .

On the mechanism of cyclization of 5-hexenylchromate intermediates in the reactions of Fischer carbene complexes with a lithium enolate and allylmagnesium bromide.

P. Campomanes, M. Suero, J. Flórez, 2009, Journal of Organic Chemistry.

Mechanism of cycloaddition reactions between ketene and N-silyl-, N-germyl-, and N-stannylimines: a theoretical investigation.

P. Campomanes, M. I. Menéndez, T. Sordo, 2005, The journal of physical chemistry. A.

Synthesis of cyclohexanol derivatives by zirconocene-mediated ring-contraction reactions of seven-membered cyclic enol ethers.

P. Campomanes, L. Alvarez-Rodrigo, F. J. Fañanás, 2007, Angewandte Chemie.

A theoretical study of the cleavage of the amide bond of formamide by attack of the hydroxyl ligand in [Mo(OH)(η3-C3H5)(CO)2(N2C2H4)] and [Re(OH)(CO)3(N2C2H4)] complexes

P. Campomanes, V. Yeguas, M. I. Menéndez, 2007 .

Rearrangements involving the phenonium ion: a theoretical investigation.

R. López, M. I. Menéndez, T. Sordo, 2001, Journal of the American Chemical Society.

The role of hard Lewis acids in the tunning of the exo/endo stereoselectivity in Diels-Alder reactions: ab initio calculations

T. Sordo, Javier González, J. Sordo, 1995 .

The formation of silylated β-lactams from silylketenes through lewis acid promoted [2+2] cycloaddition : A combined theoretical and experimental study

P. Campomanes, R. López, J. Pons, 2005 .

Theoretical study of ester enolate–imine condensation route to β‐lactams

R. López, M. Ruiz‐López, M. I. Menéndez, 1998 .

Synthesis of beta-lactams from a N-rhenaimine: effect of the transition metal on the energetic profile of the Staudinger reaction.

S. García‐Granda, P. Campomanes, Julio Pérez, 2003, Journal of the American Chemical Society.

Comments on “Ab initio studies on the mechanism of the cycloaddition reaction of fluoroketene with imines: substituent effects (Z. Xu, D. Fang and X. Fu, J. Mol. Struct. (Theochem), 305 (1994) 191)”

X. Assfeld, R. López, M. Ruiz‐López, 1995 .

Three-carbon Dowd-Beckwith ring expansion reaction versus intramolecular 1,5-hydrogen transfer reaction: a theoretical study.

D. Ardura, T. Sordo, 2005, The Journal of organic chemistry.

Intramolecular aromatic 1,5-hydrogen transfer in free radical reactions III. Reactivity of diaryl ketones, ethers, thioethers, sulfoxydes, and sulfones. An experimental and theoretical study.

J. Cummins, J. Dannenberg, R. Reamer, 2003, Organic letters.

The Dowd-Beckwith ring expansion: a theoretical study

D. Ardura, T. Sordo, 2004 .

Stereodynamics of bond rotation in tertiary 1‐naphthoic acid amides: A computational study

Pablo Campomanes, María Isabel Menéndez Rodríguez, Tomás Luis Sordo, 2005, J. Comput. Chem..

Does a cooperative mechanism explain the unusually large gas-solid structure differences found for HCN…BF3?

E. Iglesias, T. Sordo, J. Sordo, 1996 .

Low-temperature N-O bond cleavage of nitrogen monoxide in heterometallic carbonyl complexes. An experimental and theoretical study.

Miguel A. Ruiz, R. López, L. Marchiò, 2008, Inorganic Chemistry.

Zn2+ catalysed hydrolysis of β-lactams: experimental and theoretical studies on the influence of the β-lactam structure

D. Suárez, N. Díaz, T. Sordo, 2004 .

Solvent-assisted new reaction pathways for the (THF)W(CO)5-promoted endo- and exo-cycloisomerization of 4-pentyn-1-ol: a theoretical investigation.

P. Campomanes, F. J. Fañanás, F. Rodríguez, 2005, Journal of the American Chemical Society.

A systematic study on the basis set superposition error in the calculation of interaction energies of systems of biological interest

E. Clementi, S. Chin, R. Gomperts, 1989 .

Assessing the protonation state of drug molecules: the case of aztreonam.

D. Suárez, N. Díaz, M. Jiménez, 2006, Journal of medicinal chemistry.

Molecular associations from ab initio pair potentials: Part 1. a non-statistical approach based on a minimum energy criterion

E. Iglesias, T. Sordo, J. Sordo, 1994 .

A Theoretical Study of the H2 Elimination from C2H5

T. Sordo, E. Río, A. López, 1998 .

Theoretical study of the formation of cyclopropenyl cation from CH+ and acetylene

R. López, T. Sordo, J. Sordo, 1992 .

Ab initio study of the reaction of CHO+ with H2O and NH3

María Isabel Menéndez Rodríguez, Tomás Luis Sordo, Ramón López, 1999, J. Comput. Chem..

Ab Initio Study of the H2 Elimination from CH2OH+, CH2NH2+, and CH2SH+

D. Suárez, T. Sordo, 1997 .

Water-assisted alkaline hydrolysis of monobactams: a theoretical study.

D. Suárez, I. Tuñón, E. Silla, 2002, Chemistry.

Ab initio study of the formation of C3H3+ from the reaction of CH3+ with acetylene

P. Schleyer, R. López, T. Sordo, 1996, J. Comput. Chem..

A theoretical study of the reaction of HCO+ with C2H2

María Isabel Menéndez Rodríguez, R. López, T. Sordo, 2000, J. Comput. Chem..

THEORETICAL STUDY OF THE ION-MOLECULE REACTION OF THE VINYL CATION WITH ETHANE

D. Suárez, P. Campomanes, T. Sordo, 1999 .

Theoretical study of the gas‐phase addition of HF and HCl to ethylene: Analysis of the catalytic action of dimeric halides

Dimas Suárez, María Isabel Menéndez Rodríguez, José A. Sordo, 1995, J. Comput. Chem..

Unfavourable orbital overlap at the transition state of a symmetry allowed reaction: a theoretical analysis

R. López, T. Sordo, J. Sordo, 1993 .

On the mechanism of electrophilic aromatic sustitutions

T. Sordo, J. Fernández, J. Fernández, 1985 .

The influence of solvation on the mechanism of ethylene and benzene methylation

J. Bertrán, A. Oliva, T. Sordo, 1982 .

Theoretical Study of the Reaction 1[:CH2] + CHO+ → CH3+ + CO

D. Suárez, N. Díaz, T. Sordo, 1998 .

Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin

Dimas Suárez, Natalia Díaz, Tomás Luis Sordo, 2003, J. Comput. Chem..

The role of back-bonding in the determination of classicalvs. non-classical bonding in EH3+ andEH5+ minimum structures for E = C, Si and Ge

R. López, M. I. Menéndez, T. Sordo, 1997 .

Theoretical Study of the Water-Assisted Aminolysis of β-Lactams: Implications for the Reaction between Human Serum Albumin and Penicillins

N. Díaz, T. Sordo, Andy Suarez, 2000 .

Importance of a Synperiplanar Stepwise Mechanism through Neutral Intermediates in the Aminolysis of Monocyclic β-Lactams: A Theoretical Analysis

D. Suárez, N. Díaz, T. Sordo, 1999 .

Ammonolysis and Aminolysis of β‐Lactams: A Theoretical Study

D. Suárez, N. Díaz, T. Sordo, 1999 .

Analysis of potential energy surfaces

T. Sordo, J. Sordo, G. M. Fernandez, 1988 .

Theoretical Study of Ammonolysis of Monobactams: Kinetic Role of the N-Sulfonate Group

D. Suárez, N. Díaz, T. Sordo, 2002 .

The coordination chemistry of boron porphyrin complexes B2OX2 (TpYPP) (X = OH, F; Y = Cl, CH3) and their chemical reactivities

T. Sordo, G. Cárdenas-Jirón, F. Espinoza-Leyton, 2005 .

On the Structure of Phenonium Ions: The Important Role of Back-Bonding Interaction in Carbocation Chemistry

R. López, M. I. Menéndez, T. Sordo, 2000 .

Molecular dynamics simulations of class C beta-lactamase from Citrobacter freundii: insights into the base catalyst for acylation.

Dimas Suárez, Natalia Díaz, D. Suárez, 2006, Biochemistry.

Some comments on the δ quality test

T. Sordo, J. Sordo, 1991 .

An alternative method to assess the quality of hartree-fock-roothaan wave functions

R. López, M. I. Menéndez, T. Sordo, 1988 .

On the comparison of results provided by different basis set quality criteria

T. Sordo, J. Sordo, 1992 .

On the quality of basis sets

T. Sordo, J. Sordo, 1992 .

Basis set quality: a comparative analysis

T. Sordo, J. Sordo, 1991 .

Theoretical study of adsorption of hydrocarbons on graphite

T. Sordo, J. Sordo, R. Florez, 1990 .

Relative Gibbs energies in solution through continuum models: effect of the loss of translational degrees of freedom in bimolecular reactions on Gibbs energy barriers.

D. Ardura, R. López, T. Sordo, 2005, The journal of physical chemistry. B.

Theoretical analysis of the thermal and Lewis acid catalyzed reactions of butadiene and acrolein

M. I. Menéndez, T. Sordo, J. Sordo, 1994 .

Intramolecular Aromatic 1,5-Hydrogen Transfer in Free Radical Systems.

J. Dannenberg, T. Sordo, 1999, The Journal of organic chemistry.

Acylation of Class A β-lactamases by Penicillins: A Theoretical Examination of the Role of Serine 130 and the β-lactam Carboxylate Group

Dimas Suárez, Natalia Díaz, Kenneth M. Merz, 2001 .

Ab initio study of the Lewis acid-catalyzed Diels-Alder reaction of sulfur dioxide with isoprene: regioselectivity and stereoselectivity

D. Suárez, T. Sordo, J. Sordo, 1994 .

Hetero-diels-alder additions of sulfur dioxide to 1,3-dienes: a proposal for a new reactive diene from ab initio calculations

D. Suárez, E. Iglesias, T. Sordo, 1995 .

Mechanism of cheletropic reactions of 1,3‐dienes with sulfur dioxide

D. Suárez, E. Iglesias, T. Sordo, 1996 .

Theoretical Studies on the Ring Opening of β-lactams: Processes in Solution and in Enzymatic Media

D. Suárez, P. Campomanes, N. Díaz, 2006 .

Theoretical Study of Amine‐Assisted Aminolysis of Penicillins − The Kinetic Role of the Carboxylate Group

D. Suárez, N. Díaz, T. Sordo, 2001 .

Subporphyrinoid systems: a theoretical study of the effects of the diheteroatom substitution in pyrrole subunits and of the nature of the bridging meso linkages.

M. I. Menéndez, T. Sordo, 2010, The Journal of organic chemistry.

Electrostatic solvent effect on the ketene-imine cycloaddition reaction

X. Assfeld, M. Ruiz‐López, T. Sordo, 1993 .

Theoretical Study of the Fragmentation of the β-Lactam Ring: Ozonolysis of 3-Methoxy-4-methyl-N-(ethylideneamino)-2-azetidinone

T. Sordo, Diego Ardura and, 2003 .

Rearrangement of azirine intermediates to nitriles: Theoretical study of cleavage of 3, 4-dihydro-1aH-azirine[2, 3-c]pyrrol-2-one to cyanoketene-formaldimine complex

Dimas Suárez, Tomás Luis Sordo, Saturnino Calvo-Losada, 1998, J. Comput. Chem..

On the effect of basis set quality on the description of transition structures: the π attack of CH3+ to C2H2

R. López, T. Sordo, J. Sordo, 1995 .

A theoretical study of rhodium(I) catalyzed carbonylative ring expansion of aziridines to beta-lactams: crucial activation of the breaking C-N bond by hyperconjugation.

D. Ardura, R. López, T. Sordo, 2006, The Journal of organic chemistry.