Ab initio study on the conformational behaviour of ethane-1,1-diol and ethane-1,1,2-triol in solution

被引：0

作者：

Erdem, SS ^{[1
]}

Varnali, T ^{[1
]}

Aviyente, V ^{[1
]}

机构：

[1] BOGAZICI UNIV,DEPT CHEM,TR-80815 BEBEK,TURKEY

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 1997年 / 10卷 / 04期

关键词：

ethane-1,1-diol; ethane-1,1,2-triol; conformation; ab initio study;

D O I：

10.1002/(SICI)1099-1395(199704)10:4<196::AID-POC889>3.0.CO;2-O

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Ab initio optimizations at the HF/6-31G level and single-point calculations at the MP2/6-3IG**//6-31G; level were performed on ethane-1,1-diol and ethane-1,1,2-triol. Their conformational properties are discussed in terms of the anomeric effect, gauche effect and internal O-H interactions, The results showed a parallel behaviour with ethane-1,2-diol. The solvent effect was taken into account using the SCRF theory with a general cavity shape which is defined by the molecular surface. (C) 1997 by John Wiley & Sons, Ltd.

引用

页码：196 / 206

页数：11

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