Solvent effects on an SN2 reaction profile

被引：38

作者：

Cossi, M ^{[1
]}

Adamo, C ^{[1
]}

Barone, V ^{[1
]}

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80134 Naples, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 297卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)01091-4

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：

The polarizable continuum model has been used to evaluate the solvent effects on the energetics of the Cl-+ CH3Cl--> CICH3 + Cl- S(N)2 reaction. Both geometry relaxation and harmonic vibrational energies have been considered, applying a recent algorithm for the analytical evaluation of second energy derivatives in solution. The results at the density functional level, using a recently proposed hybrid density functional, agree well with high-level post-Hartree-Fock calculations and with experimental data. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 7

页数：7

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