Ab initio studies of methanol, methanethiol and methylamine dimer

被引：22

作者：

Bakó, I ^{[1
]}

Pálinkás, G ^{[1
]}

机构：

[1] Hungarian Acad Sci, Chem Res Ctr, H-1525 Budapest, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 594卷 / 03期

基金：

匈牙利科学研究基金会;

关键词：

hydrogen bonds; methanethiol; methylamine dimer;

D O I：

10.1016/S0166-1280(02)00389-5

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：

Quantum chemical calculations are used to provide structural, vibrational and energetical information on the dimers of the methanol, methylamine and methanethiol systems. These systems were studied employing the DFT(B3LYP) and MP2-methods together with the 6-31 + G** and 6-311 + G** basis sets. We found two distinct potential minima for methylamine (one of them is a transition structure) and methanethiol, and one for the methanol dimer. The properties of these dimers are compared with those of the dimers (H2O)(2), (NH3)(2) and (CH3SH)(2). The interactions in these dimers were analyzed using electron density properties at the bond critical point. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：179 / 184

页数：6

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