MOLECULAR MECHANICS CALCULATIONS (MM2 AND MM3) ON ENAMINES AND ANILINE DERIVATIVES

被引:13
作者
ALLINGER, NL
YAN, LQ
CHEN, KH
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.540151202
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. (C) 1994 by John Wiley and Sons, Inc.
引用
收藏
页码:1321 / 1330
页数:10
相关论文
共 24 条
[1]  
ALLINGER NL, 1988, J AM CHEM SOC, V111, P8855
[2]   PYROLYSIS OF AMINES - INFRARED-SPECTRUM OF N-METHYLVINYLAMINE [J].
AMATATSU, Y ;
HAMADA, Y ;
TSUBOI, M ;
SUGIE, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1985, 111 (01) :29-41
[3]  
[Anonymous], 1970, THERMOCHEMISTRY ORGA
[4]   VIBRATIONAL ANALYSIS OF FIRST ULTRAVIOLET BAND SYSTEM OF ANILINE [J].
BRAND, JCD ;
WILLIAMS, DR ;
COOK, TJ .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 20 (04) :359-&
[5]   CONFORMATIONAL STUDIES BY DYNAMIC NMR .35. STRUCTURE, CONFORMATION, AND STEREODYNAMICS OF HINDERED NAPHTHYLAMINES [J].
CASARINI, D ;
FORESTI, E ;
LUNAZZI, L ;
MACCIANTELLI, D .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (14) :4527-4532
[6]   THE MICROWAVE-SPECTRUM AND LARGE-AMPLITUDE VIBRATIONS OF N-METHYLANILINE [J].
CERVELLATI, R ;
CORBELLI, G ;
DALBORGO, A ;
LISTER, DG .
JOURNAL OF MOLECULAR STRUCTURE, 1981, 73 (APR) :31-39
[7]   THE MICROWAVE-SPECTRUM OF N,N-DIMETHYLANILINE [J].
CERVELLATI, R ;
BORGO, AD ;
LISTER, DG .
JOURNAL OF MOLECULAR STRUCTURE, 1982, 78 (3-4) :161-167
[8]   INVERSION AND TORSION OF THE NME2 GROUP IN THE MICROWAVE-SPECTRUM OF N,N-DIMETHYL-4-AMINOPYRIDINE [J].
CERVELLATI, R ;
CORBELLI, G ;
DALBORGO, A ;
LISTER, DG ;
GIUMANINI, AG .
JOURNAL OF MOLECULAR STRUCTURE, 1984, 117 (1-2) :87-93
[9]   THE VIBRATIONAL ASSIGNMENTS AND CONFIGURATION OF ANILINE, ANILINE-NHD AND ANILINE-ND2 [J].
EVANS, JC .
SPECTROCHIMICA ACTA, 1960, 16 (04) :428-442
[10]   PYROLYSIS OF AMINES - INFRARED-SPECTRUM OF 1-AMINOPROPENE [J].
HAMADA, Y ;
AMATATSU, Y ;
TSUBOI, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1985, 110 (02) :369-378