A theoretical scale for pericyclic and pseudopericyclic reactions

被引：31

作者：

Chamorro, E.

Notario, R.

Santos, J. C.

Perez, P.

机构：

[1] UNAB, Fac Ecol & Recursos Nat, Dept Ciencias Quim, Santiago 8370146, Chile

[2] CSIC, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 443卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2007.06.025

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 simple, unique scale based on the analysis of electron localization function (ELF) is introduced in order to categorize the degree of pericyclicity of a given electrocyclic concerted transition state. The nature of pericyclic/pseudopericyclic bonding at such type transition states becomes thus described in terms of a local measure of the Pauli repulsion. The nature of bonding of ten cycloaddition transition states associated to the reaction between ethylene and formaldehyde and buta-1,3-dien-one and simple substituted derivatives, has been discussed in this context. (c) 2007 Elsevier B.V. All rights reserved.

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页码：136 / 140

页数：5

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