MOLECULAR MECHANICS CALCULATIONS (MM3) ON SULFONES

被引：26

作者：

ALLINGER, NL

FAN, Y

机构：

[1] Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 06期

关键词：

D O I：

10.1002/jcc.540140605

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structures of several sulfones, including dimethyl sulfone, methyl ethyl sulfone, methyl vinyl sulfone, and diphenyl sulfone, have been fit with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra have also been fit for six of these compounds. The torsional parameters for the aliphatic sulfones were fit to ab initio 6-31G data. Heats of formation were also fit.

引用

页码：655 / 666

页数：12

共 42 条

[1]

AHAMMADUNNY PA, 1987, THESIS U GEORGIA ATH

[2]

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

[3] MOLECULAR MECHANICS (MM3) CALCULATIONS ON ALDEHYDES AND KETONES [J].

ALLINGER, NL ;

CHEN, KS ;

RAHMAN, M ;

PATHIASERIL, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (12) :4505-4517

[4] MOLECULAR MECHANICS (MM3) STUDIES OF CARBOXYLIC-ACIDS AND ESTERS [J].

ALLINGER, NL ;

ZHU, ZQ ;

CHEN, KH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (15) :6120-6133

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

ALLINGER, NL ;

LI, FB ;

YAN, LQ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (07) :848-867

[6] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1. [J].

ALLINGER, NL ;

YUH, YH ;

LII, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (23) :8551-8566

[7] MOLECULAR MECHANICS (MM3) CALCULATIONS ON CONJUGATED HYDROCARBONS [J].

ALLINGER, NL ;

LI, FB ;

YAN, LQ ;

TAI, JC .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (07) :868-895

[8] A MOLECULAR MECHANICS FORCE-FIELD (MM3) FOR ALCOHOLS AND ETHERS [J].

ALLINGER, NL ;

RAHMAN, M ;

LII, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (23) :8293-8307

[9] MOLECULAR MECHANICS (MM3) CALCULATIONS ON SULFIDES [J].

ALLINGER, NL ;

QUINN, M ;

RAHMAN, M ;

CHEN, KH .

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 1991, 4 (11) :647-658

[10]

ALLINGER NL, 1989, J AM CHEM SOC, V111, P8566

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