THEORETICAL-ANALYSIS OF NONCONVENTIONAL HYDROGEN-BONDED STRUCTURES IN ION MOLECULE COMPLEXES

被引：12

作者：

EVLETH, EM ^{[1
]}

HAMOUTAHRA, ZD ^{[1
]}

KASSAB, E ^{[1
]}

机构：

[1] UNIV MOHAMMED 5,FAC SCI,RABAT,MOROCCO

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 03期

关键词：

D O I：

10.1021/j100156a033

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 computational analysis of the importance of nonconventional hydrogen-bonded structures in ion-molecule isotopic fractionation reactions is presented. Although it is usually thought that single-site complex structures, S, are the global minima in hydrogen-containing ion-molecule systems, the calculations presented here demonstrate exceptional behavior for phosphonium complexes in forming trifurcated (type T2) configurations. This feature was missed in all previous theoretical work and may have important experimental ramifications in both gas- and condensed-phase dynamical behavior of phosphonium derivatives. In the other structures, the mechanistic importance of the B2 and T2 structure is discussed, and recommendations are made with regard to particularly interesting candidate systems for dynamical studies.

引用

页码：1213 / 1220

页数：8

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