RISM-SCF study for the rated constant of SN2 reaction CH3Cl+Cl- in aqueous solution

被引：10

作者：

Ohmiya, K ^{[1
]}

Kato, S ^{[1
]}

机构：

[1] Kyoto Univ, Dept Chem, Grad Sch Sci, Sakyo Ku, Kyoto 6068502, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 348卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(01)01091-0

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：

A method is proposed to evaluate the Grote-Hynes transmission coefficient based on the reference interaction site model self-consistent field (RISM-SCF) electronic structure calculations of reacting solute molecules combined with molecular dynamics simulation calculations of bulk solvent. The time dependent solvent friction acting on the reaction coordinate mode is derived using the linear response approximation. An application of the present method is made to the S(N)2 reaction CH3Cl + Cl- in aqueous solution. The transmission coefficient is calculated to be 0.71, which is consistent with the previous simulation studies. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：75 / 80

页数：6

共 50 条

[31] Trajectory studies of SN2 nucleophilic substitution.: 6.: Translational activation of the Cl-+CH3Cl reaction
Mann, DJ
Hase, WL
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (31): : 6208 - 6214
[32] Direct ab initio molecular dynamics study on a SN2 reaction OH-+CH3Cl→CH3OH+Cl-→Cl-:: Effect of non-zero impact parameter on the reaction dynamics
Tachikawa, Hiroto
Igarashi, Manabu
CHEMICAL PHYSICS, 2006, 324 (2-3) : 639 - 646
[33] RISM-SCF study of solvent effect on electronic structure and chemical reaction in solution: Temperature dependence of pKw
Hirata, Fumio
Sato, Hirofumi
Ten-No, Seiichiro
Kato, Shigeki
ACS Symposium Series, 712 : 188 - 200
[34] Revealing a double-inversion mechanism for the F- + CH3Cl SN2 reaction
Szabo, Istvan
Czako, Gabor
NATURE COMMUNICATIONS, 2015, 6
[35] Quantum scattering calculations on the SN2 reaction Cl-+CH3Br→ClCH3+Br-
Schmatz, S
Clary, DC
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (19): : 9483 - 9491
[36] Effects of reaction path curvature on reaction dynamics and rates:: Reaction path Hamiltonian calculations for gas-phase SN2 reaction Cl-+CH3Cl
Okuno, Y
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 68 (04) : 261 - 271
[37] Information-Theoretical Analysis for the SN2 Exchange Reaction CH3Cl + F-
Molina-Espiritu, Moyocoyani
Esquivel, Rodolfo O.
Carlos Angulo, Juan
Antolin, Juan
Iuga, Cristina
Dehesa, Jesus S.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2013, 113 (24) : 2589 - 2599
[38] Car-Parrinello molecular dynamics on the SN2 reaction Cl-+CH3Brin water
Pagliai, M
Raugei, S
Cardini, G
Schettino, V
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 630 : 141 - 149
[39] Coupled cluster calculations for the SN2 reaction Cl-+CH3Br→ ClCH3+Br-
Schmatz, S
Botschwina, P
Stoll, H
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2000, 201 (1-3) : 277 - 282
[40] COLLISIONAL ACTIVATION OF CAPTURED INTERMEDIATES IN THE GAS-PHASE SN2 REACTION CL- + CH3BR-]BR- + CH3CL
CYR, DM
POSEY, LA
BISHEA, GA
HAN, CC
JOHNSON, MA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (25) : 9697 - 9699

← 1 2 3 4 5 →