Modeling of complex systems. Solvent effects on vibration modes of a solute in a solution

被引：15

作者：

Rivail, JL

Rinaldi, D

Dillet, V

机构：

[1] Univ Nancy 1, Inst Nanceien Chim Mol,Chim Theor Lab, CNRS, UMR 7565, F-54506 Vandoeuvre Nancy, France

[2] Univ Grenoble 1, LEDSS, CNRS, UMR 5616, F-38041 Grenoble 9, France

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1998年 / 95卷 / 08期

关键词：

solvent effects; molecular vibrations; SCRF; carbonyl compounds;

D O I：

10.1051/jcp:1998342

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The continuous polarizable model, in the self cosistent reaction field formalism is extended to allow the computation of the vibrational frequencies within a liquid by means of the methods of quantum chemistry. Applied to a series of carbonyl compounds in cyclohexane and acetonitrile solutions, the model appears as being quite convenient to compute the vibrational frequencies of a solute. The molecular origin of the solvent effect is discussed.

引用

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页码：1818 / 1830

页数：13

相关论文

共 30 条

[1]

[Anonymous], SOLVENT EFFECTS ORGA

[2] Regarding the deformation of molecules in a condensed phase, and the "hydrogen bond" [J].

Bauer, E ;

Magat, M .

JOURNAL DE PHYSIQUE ET LE RADIUM, 1938, 9 :319-330

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[4] THE CALCULATION OF TRUE DIPOLE MOMENTS FROM SOLUTIONS IN POLAR SOLVENTS [J].

BUCKINGHAM, AD .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1953, 6 (04) :323-331

[5] A THEORY OF FREQUENCY, INTENSITY AND BAND-WIDTH CHANGES DUE TO SOLVENTS IN INFRA-RED SPECTROSCOPY [J].

BUCKINGHAM, AD .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 255 (1280) :32-39

[6] SOLVENT EFFECTS IN INFRA-RED SPECTROSCOPY [J].

BUCKINGHAM, AD .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1958, 248 (1253) :169-182

[7] THE DIELECTRIC CONSTANT OF A LIQUID [J].

BUCKINGHAM, AD .

AUSTRALIAN JOURNAL OF CHEMISTRY, 1953, 6 (02) :93-103

[8] LIQUID-STATE QUANTUM-CHEMISTRY - AN IMPROVED CAVITY MODEL [J].

DILLET, V ;

RINALDI, D ;

RIVAIL, JL .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (19) :5034-5039

[9] Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths [J].

Dillet, V ;

Rinaldi, D ;

Bertran, J ;

Rivail, JL .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (23) :9437-9444

[10] REACTION FIELD FACTORS FOR A MULTIPOLE DISTRIBUTION IN A CAVITY SURROUNDED BY A CONTINUUM [J].

DILLET, V ;

RINALDI, D ;

ANGYAN, JG ;

RIVAIL, JL .

CHEMICAL PHYSICS LETTERS, 1993, 202 (1-2) :18-22