RAMAN AND INFRARED-SPECTRA AND ABINITIO CALCULATIONS FOR THE DETERMINATION OF THE CONFORMATIONAL STABILITY FOR FLUOROCARBONYL AND ACETYL ISOCYANATE

被引：18

作者：

KRUTULES, KA

SULLIVAN, JF

GUIRGIS, GA

PHAN, H

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)80007-I

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：

The infrared and Raman spectra of gaseous, liquid and solid fluorocarbonyl isocyanate, FC(O)NCO, and acetyl isocyanate, CH3C(O)NCO, have been recorded. From these data the conformational stability has been determined for both molecules for all three physical states. The conformational energy differences, optimized geometries, and fundamental vibrational frequencies have also been obtained from ab initio calculations.

引用

页码：23 / 26

页数：4

共 8 条

[1]

FRISCH MJ, 1990, GAUSSIAN 90

[2] ON THE CRUCIAL IMPORTANCE OF POLARIZATION FUNCTIONS FOR THE CALCULATION OF MOLECULES WITH 3RD-ROW ELEMENTS - THE CONFORMATIONS OF CHLOROCARBONYL ISOCYANATE CIC (O) NCO AND THE EQUILIBRIUM OF 1,2-DITHIOGLYOXAL WITH ITS CYCLIC ISOMER 1,2-DITHIETE [J].