Hydrogen Bonding and Donor—Acceptor Interactions

[1]  K. Morokuma,et al.  Molecular orbital studies of hydrogen bonds , 1977 .

[2]  E. W. McDaniel,et al.  The Li+–He interaction potential , 1977 .

[3]  K. Morokuma,et al.  The origin of hydrogen bonding. An energy decomposition study , 1977 .

[4]  H. Schaefer Methods of Electronic Structure Theory , 1977 .

[5]  K. Morokuma,et al.  A fractional charge model in the molecular orbital theory and its application to molecules in solutions and solids , 1976 .

[6]  J. D. Bene,et al.  A molecular orbital study of protonation substituted carbonyl compounds , 1976 .

[7]  M. Gordon,et al.  Localized orbital studies of hydrogen bonding: III. The intramolecular hydrogen bond in 4-methylimino 2-pentanone , 1976 .

[8]  J. D. Bene Molecular orbital theory of the hydrogen bond.: XVI. A comparative study of pyridine and the diazines as proton acceptors in ground and excited n → π* states , 1976 .

[9]  E. Clementi,et al.  Study of the structure of molecular complexes , 1976 .

[10]  J. Anderson,et al.  Chapter V – Comparison between Theory and Experiment , 1976 .

[11]  B. Nelander,et al.  On the structure of the water dimer , 1975 .

[12]  L. C. Allen Simple model of hydrogen bonding , 1975 .

[13]  E. Lippert Hydrogen Bonding. Von M. D. Joesten und L. J. Schaad. Marcel Dekker, Inc., New York 1974. 1. Aufl., VI, 622 S., $ 45.— , 1975 .

[14]  K. Morokuma,et al.  Molecular orbital studies of hydrogen bonds. IX. Electron distribution analysis , 1975 .

[15]  K. Morokuma,et al.  Molecular orbital studies of electron donor-acceptor complexes. I. Carbonyl cyanide-ROR and tetracyanoethylene-ROR complexes , 1975 .

[16]  P. Kollman,et al.  THEORETICAL STUDIES OF HYDROGEN-BONDED DIMERS, COMPLEXES INVOLVING HF, H2O, NH3, HCL, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3H, C2H2, C2H4, C6H6, F(-), AND H3O(+) , 1975 .

[17]  L. Curtiss,et al.  Ab initio calculation of the vibrational force field of the water dimer , 1975 .

[18]  Peter A. Kollman,et al.  Theoretical studies of hydrogen-bonded dimers. Complexes involving HF, H2O, NH3, CH1, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3,H, C2H2, C2H4, C6H6, F- and H3O+ , 1975 .

[19]  K. Morokuma,et al.  Molecular orbital studies of hydrogen bonds. VI. Origin of red shift of .pi.-.pi.* transitions. trans-Acrolein-water complex , 1975 .

[20]  M. Gordon,et al.  Localized orbital studies of hydrogen bonding. II. Dimers containing water, ammonia, hydrofluoric acid, formaldehyde, and hydrocyanic acid , 1975 .

[21]  Jan Kroon,et al.  O-H · O Hydrogen bonds in molecular crystals a statistical and quantum-chemical analysis , 1975 .

[22]  J. H. Hall,et al.  Energy of formation of B2H6 from 2BH3 near the Hartree‐Fock limit , 1974 .

[23]  I. Kuntz,et al.  THE HYDRATION NUMBER OF LI( , 1974 .

[24]  F. Stillinger,et al.  Hydrogen bonding between neon and hydrogen fluoride , 1974 .

[25]  H. Scheraga,et al.  Structure, energetics, and dynamics of the water dimer , 1974 .

[26]  J. D. Bene Blue shift of the n .far. .pi.* band of acetone in water , 1974 .

[27]  R. Ahlrichs The influence of electron correlation on reaction energies. The dimerization energies of BH3 and LiH , 1974 .

[28]  L. C. Allen,et al.  Structure and properties of hydrogen bonds between the electronegative atoms of the second and third rows , 1974 .

[29]  H. Lischka Ab initio calculations on intermolecular forces. III. Effect of electron correlation on the hydrogen bond in the hydrofluoric acid dimer , 1974 .

[30]  I. Kuntz,et al.  Hydration number of lithium(1+) ion , 1974 .

[31]  P. Kollman,et al.  Substituent effects on proton affinities of simple molecules , 1974 .

[32]  E. Clementi,et al.  Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree‐Fock water‐water potential on Monte Carlo simulations of liquid water , 1974 .

[33]  R. Ditchfield,et al.  THE CARBON-13 NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS OF THE FLUOROALLENES, A COMPARISON BETWEEN THEORY AND EXPERIMENT , 1974 .

[34]  C. Bender,et al.  Saddle point geometry and barrier height for H + F2 → HF + F , 1974 .

[35]  S. Novick,et al.  Determination of the structure of ArHF , 1974 .

[36]  John S. Muenter,et al.  Microwave spectrum and structure of hydrogen bonded water dimer , 1974 .

[37]  W. Niessen A theory of molecules in molecules , 1974 .

[38]  Paul D. Ellis,et al.  Carbon-13 nuclear magnetic resonance chemical shifts of the fluoroallenes. Comparison between theory and experiment , 1974 .

[39]  G. G. Hall,et al.  A model for the ab initio calculation of some solvent effects , 1974 .

[40]  F. Stillinger,et al.  Improved simulation of liquid water by molecular dynamics , 1974 .

[41]  C. Bender,et al.  Interaction potential between two rigid HF molecules , 1974 .

[42]  S. D. Christian,et al.  Complexes of hydrogen chloride with ethers in carbon tetrachloride and heptane. Effects of induction on the basicity of ethers , 1974 .

[43]  P. Kollman,et al.  HCl and HF proton donors: a theoretical study , 1974 .

[44]  W. Jost,et al.  Physical Chemistry, An Advanced Treatise , 1974 .

[45]  Bernard Pullman,et al.  The World of Quantum Chemistry , 1974 .

[46]  K. Morokuma,et al.  Molecular Interactions in Ground and Excited States , 1974 .

[47]  Juergen Hinze,et al.  MC-SCF. I. The multi-configuration self-consistent-field method , 1973 .

[48]  L. Curtiss,et al.  Molecular orbital calculation of some vibrational properties of the complex between HCN and HF , 1973 .

[49]  E. Clementi,et al.  Study of the structure of molecular complexes. V. Heat of formation for the Li+, Na+, K+, F−, and Cl− ion complexes with a single water molecule , 1973 .

[50]  W. J. Orville-Thomas,et al.  Charge transfer theory and vibrational properties of the hydrogen bond , 1973 .

[51]  K. Morokuma,et al.  Molecular orbital studies of hydrogen bonds. V. Analysis of the hydrogen-bond energy between lower excited states of formaldehyde and water , 1973 .

[52]  J. Almlöf,et al.  Hydrogen bond studies. 77. Electron density distribution in α‐glycine: X‐N difference Fourier synthesis vs ab initio calculations , 1973 .

[53]  J. D. Bene Molecular orbital theory of the hydrogen bond. VI. Effect of hydrogen bonding on the n .far. .pi.* transition in dimers ROH...OCH2 , 1973 .

[54]  G. Jiang,et al.  Semiempirical study of hydrogen bonding in the diaquohydrogen ion, H5O2+ , 1973 .

[55]  F. Stillinger,et al.  Hydrogen bonding between neon and water , 1973 .

[56]  P. Kollman,et al.  Dimers of lithium fluoride and sodium hydride , 1973 .

[57]  S. Novick,et al.  Determination of the structure of ArHCl , 1973 .

[58]  P. Kollman,et al.  The structure of the H3O+ (hydronium) ion , 1973 .

[59]  J. D. Bene Molecular orbital theory of the hydrogen bond. VII. Series of dimers having ammonia as the proton acceptor , 1973 .

[60]  P. Schuster,et al.  Correlation effects on energy curves for proton transfer. The cation [H5O2]+ , 1973 .

[61]  E. Clementi,et al.  Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state , 1973 .

[62]  H. Lischka AB initio calculations on intermolecular forces. The systems He…HF and He…H2O , 1973 .

[63]  H. Mettee Vapor-phase dissociation energy of dimeric hydrogen cyanide , 1973 .

[64]  M. Bowers,et al.  Bond orbital analysis of the hydrogen bond in the linear water dimer , 1973 .

[65]  M. Newton Ab initio Hartree‐Fock calculations with inclusion of a polarized dielectric; formalism and application to the ground state hydrated electron , 1973 .

[66]  H. Scheraga,et al.  Water molecule interactions. Stability of cyclic polymers , 1973 .

[67]  P. Kollman,et al.  An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces , 1973 .

[68]  B. Ault,et al.  Infrared spectra of the ammonia-hydrochloric acid complex in solid nitrogen , 1973 .

[69]  I. Tinoco,et al.  Electronic spectra of nucleic acid bases. I. Interpretation of the in-plane spectra with the aid of all valence electron MO-CI calculations. , 1973, Journal of the American Chemical Society.

[70]  J. Pople,et al.  Theory of molecular interactions. III. A comparison of studies of H2O polymers using different molecular‐orbital basis sets , 1973 .

[71]  W. Niessen A theory of molecules in molecules IV. Application to the Hydrogen Bonding Interaction in NH3 · H2O , 1973 .

[72]  P. Kollman,et al.  An ab initio molecular orbital study of intramolecular H-bonding: 1,3 propanediol , 1973 .

[73]  L. Broglie,et al.  Wave mechanics : the first fifty years , 1973 .

[74]  W. Niessen A theory of molecules in molecules , 1973 .

[75]  B. Ault,et al.  Infrared spectrum of the water-hydrochloric acid complex in solid nitrogen , 1973 .

[76]  G. Diercksen,et al.  SCF MO LCGO studies on the hydration of ions: The systems H+H2O, Li+H2O, and Na+H2O , 1972 .

[77]  G. Diercksen,et al.  SCF MO LCGO studies on the hydration of ions: The system Li+·2H2O , 1972 .

[78]  J. Almlöf Hydrogen bond studies. 71. Ab initio calculation of the vibrational structure and equilibrium geometry in HF−2 and DF−2 , 1972 .

[79]  P. Kollman,et al.  Theoretical prediction of the existence and properties of the lithium hydride dimer , 1972 .

[80]  K. Morokuma,et al.  Extended Hartree-Fock theory for excited states , 1972 .

[81]  W. Fink Approach to Partially Predetermining Molecular Electronic Structure. The Li He Interaction Potential , 1972 .

[82]  E. Clementi,et al.  Study of the Structure of Molecular Complexes. I. Energy Surface of a Water Molecule in the Field of a Lithium Positive Ion , 1972 .

[83]  Peter A. Kollman,et al.  Theory of the hydrogen bond , 1972 .

[84]  A. J. Sadlej,et al.  Proton magnetic shielding in the water molecule , 1972 .

[85]  P. Atkins,et al.  Infra-red spectrum of water dimer in carbon tetrachloride solution , 1972 .

[86]  W. Klemperer,et al.  Radiofrequency and Microwave Spectrum of the Hydrogen Fluoride Dimer; a Nonrigid Molecule , 1972 .

[87]  D. Santry,et al.  Molecular Orbital Theory for Infinite Systems: Hydrogen‐Bonded Molecular Crystals , 1972 .

[88]  Peter A. Kollman,et al.  Theory of hydrogen bond directionality , 1972 .

[89]  P. Kollman,et al.  The electronic structure of the HCN dimer and trimer , 1972 .

[90]  R. Bonaccorsi,et al.  N- versus O-proton affinities of the amide group: Ab initio electrostatic molecular potentials , 1972 .

[91]  G. Diercksen SCF-MO-LCGO studies on hydrogen bonding. The water dimer , 1971 .

[92]  Jeanne G. C. M. van Duijneveldt-van de Rijdt,et al.  Perturbation calculations on the hydrogen bonds between some first-row atoms , 1971 .

[93]  J. D. Bene Theoretical Study of Open Chain Dimers and Trimers Containing CH3OH and H2O , 1971 .

[94]  R. Thomas Hydrogen bonding in the gas phase: the infrared spectra of complexes of hydrogen fluoride with hydrogen cyanide and methyl cyanide , 1971, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[95]  J. Beauchamp Ion Cyclotron Resonance Spectroscopy , 1971 .

[96]  M. Newton,et al.  Ab initio studies on the structures and energetics of inner- and outer-shell hydrates of the proton and the hydroxide ion , 1971 .

[97]  P. Kollman,et al.  Nature of the hydrogen bond. Dimers involving electronegative atoms of the first row , 1971 .

[98]  P. Schuster,et al.  Ab initio calculations on the hydration of monatomic cations. (LCAO MO studies on molecular structure VII) , 1971 .

[99]  J. Pople,et al.  Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets , 1971 .

[100]  Keiji Morokuma,et al.  Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O , 1971 .

[101]  J. Sabin Hydrogen bonds involving sulfur. I. Hydrogen sulfide dimer , 1971 .

[102]  M. Huggins,et al.  50 Years of Hydrogen Bond Theory , 1971 .

[103]  Enrico Clementi,et al.  Study of the Electronic Structure of Molecules. XII. Hydrogen Bridges in the Guanine–Cytosine Pair and in the Dimeric Form of Formic Acid , 1971 .

[104]  L. B. Magnusson The structure of the water dimer , 1971 .

[105]  P. Kollman,et al.  The structure of the water dimer , 1971 .

[106]  Jules W. Moskowitz,et al.  Water Molecule Interactions , 1970 .

[107]  P. Kollman,et al.  An SCF partitioning scheme for the hydrogen bond , 1970 .

[108]  L. B. Magnusson Infrared absorbance by water dimer in carbon tetrachloride solution , 1970 .

[109]  B. Alder,et al.  Calculation of the Attractive He Pair Potential , 1970 .

[110]  J. Lowder Spectroscopic studies of hydrogen bonding in NH3 , 1970 .

[111]  C. Rao,et al.  Recent theoretical studies of the hydrogen bond , 1970 .

[112]  P. Kollman,et al.  Theory of the strong hydrogen bond. Ab initio calculations on HF2- and H5O2+1a , 1970 .

[113]  G. Diercksen,et al.  SCF MO LCGO studies of hydrogen bonding: The hydrogen fluoride dimer , 1970 .

[114]  P. Kollman,et al.  Cyclic systems containing divalent hydroen symmetrically placed between sp2 hybridized electron-rich atoms. A new form of chemical bong? , 1970 .

[115]  G. Diercksen,et al.  SCF MO LCGO studies on hydrogen bonding. , 1970 .

[116]  P. Kollman,et al.  Theory of the Hydrogen Bond: Ab Initio Calculations on Hydrogen Fluoride Dimer and the Mixed Water–Hydrogen Fluoride Dimer , 1970 .

[117]  R. N. Kortzeborn,et al.  LCAO–MO–SCF Studies of HF2− and the Related Unstable Systems HF20 and HeF2 , 1970 .

[118]  J. Pople,et al.  Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using a Minimal Slater‐Type Basis , 1970 .

[119]  E. Clementi,et al.  Electronic Structure and Inversion Barrier of Ammonia , 1970 .

[120]  M. Arshadi,et al.  Hydration of the halide negative ions in the gas phase. II. Comparison of hydration energies for the alkali positive and halide negative ions , 1970 .

[121]  P. Kebarle,et al.  Hydration of the alkali ions in the gas phase. Enthalpies and entropies of reactions M+(H2O)n-1 + H2O = M+(H2O)n , 1970 .

[122]  M. Dreyfus,et al.  A non-empirical study of hydrogen bonding in the dimer of formamide , 1970 .

[123]  M. Dreyfus,et al.  A non-empirical study of the hydrogen bond between peptide units , 1970 .

[124]  K. Morokuma,et al.  Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set , 1970 .

[125]  Peter A. Kollman,et al.  Hydrogen bonded dimers and polymers involving hydrogen fluoride, water, and ammonia , 1970 .

[126]  S. Penner,et al.  Spectroscopic studies of hydrogen bonding in H2S , 1970 .

[127]  A. C. Wahl,et al.  AB INITIO CALCULATION OF THE HELIUM--HELIUM $sup 1$$Sigma$/sub g/$sup +$ POTENTIAL AT INTERMEDIATE AND LARGE SEPARATIONS. , 1970 .

[128]  A. Tursi,et al.  Matrix‐Isolation Study of the Water Dimer in Solid Nitrogen , 1970 .

[129]  Enrico Clementi,et al.  Study of the electronic structure of molecules. X , 1969 .

[130]  P. Kollman,et al.  Theory of the Hydrogen Bond: Electronic Structure and Properties of the Water Dimer , 1969 .

[131]  J. Zung,et al.  Semiempirical Determination of the Hydrogen Bond Energy for Water Clusters in the Vapor Phase. I. General Theory and Application to the Dimer , 1969 .

[132]  L. Bartell,et al.  Electron-Diffraction Structural Study of Polymeric Gaseous Hydrogen Fluoride* , 1969 .

[133]  H. J. Bernstein,et al.  The heat of dimerization of some carboxylic acids in the vapour phase determined by a spectroscopic method , 1969 .

[134]  H. Bernstein,et al.  Medium effects in nuclear magnetic resonance. VII. Vapor phase studies of hydrogen bonding in methanol and methanol–trimethylamine mixtures , 1969 .

[135]  G. Verhaegen,et al.  Stability of the Gaseous Ammonium Chloride Molecule , 1969 .

[136]  H. Gebbie,et al.  Dimers of the Water Molecule in the Earth's Atmosphere , 1969, Nature.

[137]  W. Kauzmann,et al.  The Structure and Properties of Water , 1969 .

[138]  H. Bernstein,et al.  Medium Effects in NMR. VI. Vapor‐Phase Studies of Hydrogen Bonding between Dimethyl Ether and Hydrogen Chloride , 1968 .

[139]  J. W. Moskowitz,et al.  One-Electron Properties of Near-Hartree-Fock Wavefunctions. I. Water , 1968 .

[140]  M. Delbruck,et al.  Structural Chemistry and Molecular Biology , 1968 .

[141]  W. J. Orville-Thomas,et al.  Hydrogen-bond studies: Part I. The relation between vibrational frequencies and bond length in O-H β O hydrogen-bonded systems , 1968 .

[142]  K. Morokuma,et al.  Molecular‐Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O , 1968 .

[143]  F. L. Pilar,et al.  Elementary Quantum Chemistry , 1968 .

[144]  M. W. Hanna Bonding in donor-acceptor complexes. I. Electrostatic contributions to the ground-state properties of benzene-halogen complexes , 1968 .

[145]  R. Fèvre,et al.  The degree of charge-transfer in the ground-states of molecular π-complexes , 1968 .

[146]  M. Arshadi,et al.  Solvation of the hydrogen ion by water molecules in the gas phase. Heats and entropies of solvation of individual reactions. H+(H2O)n-1 + H2O .fwdarw. H+(H2O)n , 1967 .

[147]  Harold A. Scheraga,et al.  Energy Parameters in Polypeptides. I. Charge Distributions and the Hydrogen Bond , 1967 .

[148]  J. N. Gayles,et al.  Study of the Electronic Structure of Molecules. VII. Inner and Outer Complex in the NH4Cl Formation from NH3 and HCl , 1967 .

[149]  J. Murrell,et al.  Some Calculations on the Hydrogen Bond , 1967 .

[150]  E. W. Pugh,et al.  Device and array design for a 120-nanosecond magnetic film main memory , 1967 .

[151]  S. Bratŏz Electronic Theories of Hydrogen Bonding , 1967 .

[152]  C. Sandorfy,et al.  Anharmonicity and hydrogen bonding: Part III. Examples of strong bonds. General discussion , 1966 .

[153]  M. Karplus,et al.  Theory of Nuclear Magnetic Shielding in Diatomic Molecules , 1964 .

[154]  A. D. McLean,et al.  SCF‐LCAO‐MO Wave Functions for the Bifluoride Ion , 1962 .

[155]  Roger Hayward,et al.  The Hydrogen Bond , 1960 .

[156]  C. A. Coulson,et al.  THE HYDROGEN BOND: A review of the present interpretations and an introduction to the theoretical papers presented at the Congress , 1959 .

[157]  P. Kusch,et al.  Molecular Composition of Alkali Fluoride Vapors , 1958 .

[158]  S. Nagakura Molecular Complexes and their Spectra. VIII. The Molecular Complex between Iodine and Triethylamine1 , 1958 .

[159]  E. Becker,et al.  Infrared Studies of Hydrogen Bonding of Water by the Matrix Isolation Technique , 1957 .

[160]  R. F. Saxe Ion Cyclotron Resonance , 1957, Nature.

[161]  H. Tsubomura The Nature of the Hydrogen-Bond. I. The Delocalization Energy in the Hydrogen-Bond as Calculated by the Atomic-orbital Method , 1954 .

[162]  J. D. Lambert Association in polar vapours and binary vapour mixtures , 1953 .

[163]  Clemens C. J. Roothaan,et al.  New Developments in Molecular Orbital Theory , 1951 .

[164]  J. S. Rowlinson,et al.  The lattice energy of ice and the second virial coefficient of water vapour , 1951 .