Comparison of AM1 and density functional theory generated transition state structures and activation energies for cyanoalkenes addition to cyclopentadiene

被引：58

作者：

Jursic, BS

机构：

[1] Department of Chemistry, University of New Orleans, New Orleans

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 358卷

关键词：

activation energy; AM1; cyclopentadiene; density functional theory; Diels-Alder reaction;

D O I：

10.1016/0166-1280(95)04340-3

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 new approach for the evaluation of activation energies of the Diels-Alder reaction has been introduced. The geometries of the reactants and transition structures for the addition of ethylene, acrylonitrile and 1,1-dicyanoethylene to cyclopentadiene were generated with the AM1 semiempirical method, and energies are evaluated with the Becke3LYP hybrid DFT method by using the 6-31G(d) and 6-311G(2d,2p) basis sets. These energies are also estimated on Becke3LYP/6-31G(d) generated structures. The results obtained are compared with the experimental data and the suitability of this approach is discussed.

引用

页码：139 / 143

页数：5

共 43 条

[1] DENSITY FUNCTIONAL GAUSSIAN-TYPE-ORBITAL APPROACH TO MOLECULAR GEOMETRIES, VIBRATIONS, AND REACTION ENERGIES [J].