MOLECULAR MECHANICS (MM3) CALCULATIONS ON SULFIDES

被引：22

作者：

ALLINGER, NL

QUINN, M

RAHMAN, M

CHEN, KH

机构：

[1] Department of Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 1991年 / 4卷 / 11期

关键词：

D O I：

10.1002/poc.610041102

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The structures of eleven sulfide compounds including methanethiol, ethanethiol, dimethyl sulfide, ethyl methyl sulfide, di-tert-butyl sulfide, thiacyclopentane, thiacyclobutane, 5-thiabicyclo [2.1.1] hexane and 7-thiabicyclo [2.2.1] heptane have been calculated to agree with experimental data, along with the vibrational spectra of the first three of these. The heats of formation of 24 sulfides (including mercaptans) have also been calculated to agree with experimental data. in general, the force field for sulfides seems to be similar in accuracy with that for hydrocarbons.

引用

页码：647 / 658

页数：12

共 46 条

[1]

Allinger N., 1989, J AM CHEM SOC, V111, P8551, DOI 10.1021/ja00205a001,10.1021/ja00205a002

[2] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR ALKENES [J].