Self-aggregation as a source of chiral discrimination

被引：18

作者：

Alkorta, Ibon ^{[1
]}

Zborowski, Krzysztof ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 427卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.06.104

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 theoretical study of the hydrogen peroxide clusters, (HOOH)(n), from 2 to 10 monomers, has been carried. out using DFT/B3LYP and MP2 ab initio methods. The results show that for n = 2 and 3, the cluster with mixed chirality is preferred while for larger clusters, the homochiral cluster is favoured. The Optical Rotatory Power and Vibrational Circular Dichroism spectra of some of the systems have been calculated and analyzed. (c) 2006 Elsevier B.V. All rights reserved.

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收藏

页码：289 / 294

页数：6

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