MODELING THE REACTION OH-+CO2-]HCO3(-) IN THE GAS-PHASE AND IN AQUEOUS-SOLUTION - A COMBINED DENSITY-FUNCTIONAL CONTINUUM APPROACH

被引：14

作者：

DAVIDSON, MM ^{[1
]}

HILLIER, IH ^{[1
]}

HALL, RJ ^{[1
]}

BURTON, NA ^{[1
]}

机构：

[1] UNIV MANCHESTER,MANCHESTER COMP CTR,MANCHESTER M13 9PL,LANCS,ENGLAND

来源：

MOLECULAR PHYSICS | 1994年 / 83卷 / 02期

关键词：

D O I：

10.1080/00268979400101281

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory methods combined with continuum models of solvation are used to predict the free energy profile of the reaction OH- + CO2 --> HCO3- in aqueous solution. A barrier to the reaction is predicted with a height in good agreement with experiment, in contrast to the gas phase situation. The strategy used here may thus be of value in modelling complex reactions in the condensed phase.

引用

页码：327 / 333

页数：7

共 41 条

[1]

ALAGONA G, 1990, J MOL STRUC-THEOCHEM, V204, P253

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3]

BERTINI I, 1982, STRUCT BOND, V48, P45

[4] ROTATION ABOUT THE C-N BOND IN FORMAMIDE - AN AB-INITIO MOLECULAR-ORBITAL STUDY OF STRUCTURE AND ENERGETICS IN THE GAS-PHASE AND IN SOLUTION [J].

BURTON, NA ;

CHIU, SSL ;

DAVIDSON, MM ;

GREEN, DVS ;

HILLIER, IH ;

MCDOUALL, JJW ;

VINCENT, MA .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (15) :2631-2635

[5] PREDICTION OF WHOLE REACTION PATHS FOR LARGE MOLECULAR-SYSTEMS [J].

CHIU, SSL ;

MCDOUALL, JJW ;

HILLIER, IH .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1994, 90 (12) :1575-1579

[6] DIANIONIC PENTACOORDINATE SPECIES IN THE BASE-CATALYZED-HYDROLYSIS OF ETHYLENE AND DIMETHYL-PHOSPHATE [J].

DEJAEGERE, A ;

LIM, C ;

KARPLUS, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (11) :4353-4355

[7] 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

[8]

Frisch M. J, 1992, GAUSSIAN 92

[9] COMBINED QM/MM SIMULATION STUDY OF THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN AQUEOUS-SOLUTION [J].

GAO, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (04) :1563-1564

[10] TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND IN CYTOSINE - AN ASSESSMENT OF DENSITY-FUNCTIONAL METHODS, INCLUDING GRADIENT CORRECTIONS [J].

HALL, RJ ;

BURTON, NA ;

HILLIER, IH ;

YOUNG, PE .

CHEMICAL PHYSICS LETTERS, 1994, 220 (1-2) :129-132

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