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

[21] A direct ab initio trajectory study on the gas-phase SN2 reaction OH-+CH3Cl→CH3OH+Cl-
Tachikawa, H
Igarashi, M
Ishibashi, T
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (46): : 10977 - 10984
[22] Dynamics of the F-+CH3Cl→Cl-+CH3F SN2 reaction on a chemically accurate potential energy surface
Szabo, Istvan
Csaszar, Attila G.
Czako, Gabor
CHEMICAL SCIENCE, 2013, 4 (12) : 4362 - 4370
[23] SN2 Reaction of IO- + CH3Cl: An Ab Initio and DFT Benchmark Study
Liang, Junxi
Su, Qiong
Wang, Yanbin
Geng, Zhiyuan
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2015, 88 (01) : 110 - 116
[24] Atomic-Level Mechanism,Solvent Effect,and Potential of the Mean Force of the F- + CH3CH2Cl SN2 Reaction in Aqueous Solution
Li, Yixuan
Li, Chen
Gao, Delu
Wang, Dunyou
JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (33): : 5527 - 5533
[25] Four-mode calculation of resonance states of intermediate complexes in the SN2 reaction Cl-+CH3Cl′→ClCH3+Cl′-
Schmatz, S
Hauschildt, J
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (10): : 4499 - 4516
[26] Reduced-dimensionality calculation of reaction cross sections and rate constant for the complex-forming gas-phase SN2 reaction Cl-+CH3Cl′ → ClCH3+Cl′-
Hennig, C
Schmatz, S
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2005, 7 (07) : 1552 - 1559
[27] Central barrier recrossing dynamics of the Cl-+CD3Cl SN2 reaction
Cheon, Sueun
Song, Kihyung
Hase, William L.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 771 (1-3): : 27 - 31
[28] Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction
István Szabó
Gábor Czakó
Nature Communications, 6
[29] Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH- in Water
Yin, Hongyun
Wang, Dunyou
Valiev, Marat
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (43): : 12047 - 12052
[30] ABINITIO CALCULATIONS OF THE TRANSITION-STATE GEOMETRY AND VIBRATIONAL FREQUENCIES OF THE SN2 REACTION OF CL- WITH CH3CL
TUCKER, SC
TRUHLAR, DG
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (25): : 8138 - 8142

← 1 2 3 4 5 →