A semi-empirical methodology applicable to the accurate calculation of hydration enthalpy of organic molecules
作者： Takao Furuki , Minoru Sakurai , Yoshio Inoue , Riichirô Chûjô , Kazuaki Harata
DOI: 10.1016/0009-2614(92)80870-H
关键词: Empirical equations 、 Organic molecules 、 Enthalpy 、 Computational chemistry 、 Thermodynamics 、 MNDO 、 Chemistry 、 Reaction field 、 Molecule 、 Organic anion 、 Ion 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Abstract A semi-empirical methodology is introduced for calculating the hydration enthalpy of organic molecules. The term decomposed into electrostatic and non-electrostatic contributions. former calculated on basis a reaction field theory developed in our previous studied. combined with MNDO method. contributions are estimated using empirical equations derived from experimental data some nonpolar For typical cation, anion neutral molecules, an excellent correlation found between observed enthalpies.
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H. Hoshi, M. Sakurai, Y. Inoue, R. Chûjô, Medium effects on the molecular electronic structure: Part 2. The application of the theory of medium effects in the framework of the CNDO and INDO methods Journal of Molecular Structure-theochem. ,vol. 180, pp. 267- 281 ,(1988) , 10.1016/0166-1280(88)80094-0
Linus Pauling, The Nature of the Chemical Bond ,(1939)
James M. Briggs, Toan B. Nguyen, William L. Jorgensen, Monte Carlo simulations of liquid acetic acid and methyl acetate with the OPLS potential functions The Journal of Physical Chemistry. ,vol. 95, pp. 3315- 3322 ,(1991) , 10.1021/J100161A065
Hajime Hoshi, Minoru Sakurai, Yoshio Inoue, Riichirô Chûjô, Medium effects on the molecular electronic structure. I. The formulation of a theory for the estimation of a molecular electronic structure surrounded by an anisotropic medium The Journal of Chemical Physics. ,vol. 87, pp. 1107- 1115 ,(1987) , 10.1063/1.453343
Michael J. S. Dewar, Walter Thiel, Ground states of molecules. 38. The MNDO method. Approximations and parameters Journal of the American Chemical Society. ,vol. 99, pp. 4899- 4907 ,(1977) , 10.1021/JA00457A004
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein, Comparison of simple potential functions for simulating liquid water The Journal of Chemical Physics. ,vol. 79, pp. 926- 935 ,(1983) , 10.1063/1.445869
Robert A. Pierotti, Aqueous Solutions of Nonpolar Gases1 The Journal of Physical Chemistry. ,vol. 69, pp. 281- 288 ,(1965) , 10.1021/J100885A043
Alexander A. Rashin, Hydration phenomena, classical electrostatics, and the boundary element method The Journal of Physical Chemistry. ,vol. 94, pp. 1725- 1733 ,(1990) , 10.1021/J100368A005
Donald H. Aue, Hugh M. Webb, Michael T. Bowers, A thermodynamic analysis of solvation effects on the basicities of alkylamines. An electrostatic analysis of substituent effects Journal of the American Chemical Society. ,vol. 98, pp. 318- 329 ,(1976) , 10.1021/JA00418A002
Burton Wilson, Rosina Georgiadis, John E. Bartmess, Enthalpies of solvation of ions. Aliphatic carboxylic acids : steric hindrance to solvation ? Journal of the American Chemical Society. ,vol. 113, pp. 1762- 1766 ,(1991) , 10.1021/JA00005A046