Hydrogen bonding and structure of silanediol dimers and tetramers

被引：15

作者：

Ignatyev, IS ^{[1
]}

Partal, F ^{[1
]}

González, JJL ^{[1
]}

机构：

[1] Univ Jaen, Fac Ciencias Expt, Dept Quim Fis & Analit, E-23071 Jaen, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 384卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2003.12.031

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 structure of tetrameric silanediols, which was not characterized experimentally before, was predicted by the B3LYP method. It is a cage-like (S-4) structure with high complexation enthalpy (32 kcal/mol), in which all OH groups form hydrogen bonds. This type of tetramer may be proposed as a structural unit for the discotic liquid crystal phase of di-isobutylsilanediol. The conventional tetrameric structure which gives rise to experimentally observed chains in the silanediol crystals and five dimeric structures were also found as energy minima at the 2 H2Si(OH)(2) and 4 H2Si(OH)(2) potential energy surfaces. (C) 2003 Elsevier B.V.. All rights reserved.

引用

页码：326 / 331

页数：6

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