FARCE FIELD CALCULATIONS (MM3) ON GLYOXAL, QUINONES, AND RELATED-COMPOUNDS

被引:24
作者
ALLINGER, NL
FAN, Y
机构
[1] Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia
关键词
D O I
10.1002/jcc.540150302
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A general force field type of calculation has been devised in connection with MM3 to treat 1,2- and 1,4-diketones, both when they are not conjugated (as in derivatives of glyoxal) and when they are conjugated (as in derivatives of ortho- and para-benzoquinone). The molecular structures, moments of inertia, dipole moments, and vibrational spectra have been examined for about 15 compounds, some in several conformations. Ab initio calculations (6-31G*) have been used to determine quantities that have not been previously defined by experiment. In general, the force field permits the calculation of the structures with high accuracy, and the spectroscopic and conformational energy data with fair accuracy. (C) 1994 by John Wiley and Sons, Inc.
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页码:251 / 268
页数:18
相关论文
共 35 条
[1]  
AKISHIN PA, 1961, ZH STRUKT KHIM, V2, P545
[2]  
Allinger N., 1989, J AM CHEM SOC, V111, P8551, DOI 10.1021/ja00205a001,10.1021/ja00205a002
[3]   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
[4]   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
[5]  
ALLINGER NL, 1989, J AM CHEM SOC, V111, P8566
[6]  
ALLINGER NL, 1992, J MOL STRUCT, V260, P161
[7]   CRYSTAL AND MOLECULAR STRUCTURE OF 2,2'-DI(1,4-NAPHTHOQUINONE) [J].
AMMON, HL ;
SUNDARAL.M ;
STEWART, JM .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 :336-&
[8]  
[Anonymous], 1963, TABLES EXPT DIPOLE M
[9]  
[Anonymous], 1970, THERMOCHEMISTRY ORGA
[10]   MICROWAVE-SPECTRUM OF ORTHO-BENZOQUINONE [J].
BLACKMAN, GL ;
BROWN, RD ;
PORTER, AP .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1975, (13) :499-499