ABINITIO CALCULATIONS OF VIBRATIONAL CIRCULAR-DICHROISM IN PROPYLENE-OXIDE - GEOMETRY AND FORCE-FIELD DEPENDENCE

被引:17
作者
LOWE, MA [1 ]
ALPER, JS [1 ]
机构
[1] UNIV MASSACHUSETTS,DEPT CHEM,BOSTON,MA 02125
关键词
D O I
10.1021/j100325a010
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:4035 / 4040
页数:6
相关论文
共 24 条
[1]  
BALLUS O, 1939, Z PHYS CHEM B LPZ, V45, P272
[2]   METHYL TORSION RAMAN OPTICAL-ACTIVITY IN (2S,3S)-(-)2,3-EPOXYBUTANE [J].
BARRON, LD ;
VRBANCICH, J .
MOLECULAR PHYSICS, 1983, 48 (04) :833-845
[3]  
BINKLEY JS, GAUSSIAN 82
[4]  
BINKLEY JS, GAUSSIAN 80
[5]   APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .1. EQUILIBRIUM STRUCTURE AND FORCE CONSTANTS OF HYDROCARBONS [J].
BLOM, CE ;
SLINGERLAND, PJ ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1359-1376
[6]   CENTRIFUGAL-DISTORTION CONSTANTS AND STRUCTURAL PARAMETERS OF METHYL OXIRANE [J].
CRESWELL, RA ;
SCHWENDEMAN, RH .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1977, 64 (02) :295-301
[7]  
DUPUIS M, 1981, QUANTUM CHEM PROGRAM, V13, P401
[8]   TORSIONAL FREQUENCIES IN THE FAR INFRARED .3. THE FORM OF THE POTENTIAL CURVE FOR HINDERED INTERNAL ROTATION OF A METHYL GROUP [J].
FATELEY, WG ;
MILLER, FA .
SPECTROCHIMICA ACTA, 1963, 19 (03) :611-628
[9]  
KIRSCHNER HH, 1963, Z PHYS CHEM, V39, P273
[10]   THE THEORY OF VIBRATIONAL CIRCULAR-DICHROISM - TRANS-1,2-DIDEUTERIOCYCLOPROPANE [J].
LOWE, MA ;
SEGAL, GA ;
STEPHENS, PJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (02) :248-256