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

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1994年 / 15卷 / 12期

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

页码：1321 / 1330

页数：10

共 24 条

[11]

HEHRE WJ, 1986, MP2 METHOD 6 31G STA

[12]

KOGA Y, 1984, J MOL SPECTROSC, V105, P93

[13] THE VAPOR-PHASE INFRARED-SPECTRUM AND LARGE-AMPLITUDE VIBRATIONS OF N-METHYLANILINE [J].

KYDD, RA ;

DUNHAM, ARC .

JOURNAL OF MOLECULAR STRUCTURE, 1983, 98 (1-2) :39-47

[14] FAR INFRARED INVESTIGATION OF ANILINE AND 4-FLUOROANILINE IN VAPOR-PHASE - INVERSION AND TORSION OF AMINO GROUP [J].

LARSEN, NW ;

HANSEN, EL ;

NICOLAISEN, FM .

CHEMICAL PHYSICS LETTERS, 1976, 43 (03) :584-586

[15] MICROWAVE-SPECTRUM, STRUCTURE AND DIPOLE-MOMENT OF ANILINE [J].

LISTER, DG ;

TYLER, JK ;

HOG, JH ;

LARSEN, NW .

JOURNAL OF MOLECULAR STRUCTURE, 1974, 23 (02) :253-264

[16]

LISTER DG, 1966, J CHEM SOC CHEM COMM, V6, P152

[17] PYROLYSIS OF ETHYLAMINE - MICROWAVE-SPECTRUM AND MOLECULAR-CONSTANTS OF VINYLAMINE [J].

LOVAS, FJ ;

CLARK, FO ;

TIEMANN, E .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (05) :1925-1931

[18] INVERSION OF AMINO GROUP IN VINYLAMINE - FLEXIBLE MODEL TREATMENT [J].

MEYER, R .

HELVETICA CHIMICA ACTA, 1978, 61 (04) :1418-1426

[19] ENAMINES .1. VINYL AMINE - THEORETICAL-STUDY OF ITS STRUCTURE, ELECTROSTATIC POTENTIAL, AND PROTON AFFINITY [J].

MULLER, K ;

BROWN, LD .

HELVETICA CHIMICA ACTA, 1978, 61 (04) :1407-1418

[20] THEORETICAL PREDICTION OF VIBRATIONAL-SPECTRA .3. THE HARMONIC FORCE-FIELD AND VIBRATIONAL-SPECTRA OF ANILINE, ANILINE-NHD, AND ANILINE-ND2 [J].

NIU, ZF ;

DUNN, KM ;

BOGGS, JE .

MOLECULAR PHYSICS, 1985, 55 (02) :421-432

← 1 2 3 →