Comparative study of the molecular structure of stilbene using molecular mechanics, Hartree-Fock, and density functional theories

被引：18

作者：

Claes, L ^{[1
]}

Kwasniewski, S ^{[1
]}

Deleuze, MS ^{[1
]}

François, JP ^{[1
]}

机构：

[1] Limburgs Univ Ctr, Inst Mat Sci IMO, Dept SBG, B-3590 Diepenbeek, Belgium

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 549卷

关键词：

stilbene; molecular structure; isomerization energy; MM3; B3LYP;

D O I：

10.1016/S0166-1280(01)00496-1

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 ground state geometry of trans-stilbene has been investigated using molecular mechanics, Hartree-Fock and density functional theories. The main goal of the present study is to evaluate the accuracy of the MM3 potential energy surfaces for this system. Overall, the MM3 force field provides geometries in reasonable agreement with those obtained at the B3LYP/6-31G** level, and describes reliably the cis-trans isomerization energy. (C) 2001 Elsevier Science BN. All rights reserved.

引用

页码：63 / 67

页数：5

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