BOND ACTIVATION BY PROTONATION IN THE GAS-PHASE

被引：80

作者：

ALCAMI, M

MO, O

YANEZ, M

ABBOUD, JLM

ELGUERO, J

机构：

[1] INST QUIM FIS,E-28006 MADRID,SPAIN

[2] INST QUIM MED,E-28006 MADRID,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 172卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)80141-Y

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 structures of different first-row bases and their protonated species are compared using ab initio quantum-mechanical techniques at the 6-31G* and 6-31+G(d, p) levels of accuracy. A topological analysis of the Laplacian of the electronic charge density offers quantitative information on bond activation upon protonation. We have shown that protonation can be accompanied by bond breaking in cases where the basic center is highly electronegative as in alcohols or fluoroalkanes. In bidentate bases, protonation produces opposite effects depending on the center which undergoes protonation. © 1990.

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页码：471 / 477

页数：7

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