COMBINATION OF RAMAN DATA AND ABINITIO CALCULATIONS FOR THE DETERMINATION OF THE CONFORMATIONAL STABILITY OF THE OXALYL HALIDES

被引：10

作者：

DAVIS, JF

WANG, AY

DURIG, JR

机构：

[1] Department of Chemistry and Biochemistry, University of South Carolina, Columbia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 293卷

关键词：

D O I：

10.1016/0022-2860(93)80008-J

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：

From a combination of the Raman spectral data and ab initio calculations, the relative conformational stabilities have been determined for the oxalyl halides in both the gaseous and liquid states.

引用

页码：27 / 30

页数：4

共 9 条

[1] VIBRATIONAL SPECTRA AND STRUCTURE OF OXALYL CHLORIDE IN CRYSTALLINE AND FLUID STATES [J].

DURIG, JR ;

HANNUM, SE .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6089-&

[2]

DURIG JR, 1971, J CHEM PHYS, V54, P109

[3] RAMAN-SPECTRUM OF GASEOUS OXALYL CHLORIDE [J].

FLEURY, G ;

CHAPPUT, A .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 46 (03) :513-517

[4]

FRISCH MJ, 1990, GAUSSIAN 90

[5]

HAGEN K, 1973, J AM CHEM SOC, V95, P103

[6] OXALYL HALIDES .2. VIBRATIONAL SPECTRA AND ASSIGNMENTS FOR OXALYL FLUORIDE AND OXALYL CHLORIDE FLUORIDE [J].

HENCHER, JL ;

KING, GW .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1965, 16 (01) :168-&

[7] OXALYL HALIDES .1. VIBRATIONAL SPECTRA AND ASSIGNMENTS FOR OXALYL CHLORIDE [J].

HENCHER, JL ;

KING, GW .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1965, 16 (01) :158-&

[8] INFRARED AND RAMAN SPECTRA OF OXALYL BROMIDE [J].

KIDD, KG ;

KING, GW .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1968, 28 (03) :411-&

[9] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].

PULAY, P .

MOLECULAR PHYSICS, 1969, 17 (02) :197-&

← 1 →