ABINITIO AND EXPERIMENTAL RAMAN OPTICAL-ACTIVITY IN (+)-(R)-METHYLOXIRANE

被引：42

作者：

BOSE, PK

POLAVARAPU, PL

BARRON, LD

HECHT, L

机构：

[1] VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235

[2] UNIV GLASGOW,DEPT CHEM,GLASGOW G12 8QQ,SCOTLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 05期

关键词：

D O I：

10.1021/j100368a006

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：

Ab initio Raman and Raman optical activity (ROA) intensities were evaluated for methyloxirane with 6-31G, 6-31G*, and 6-31G** basis sets. The experimental depolarized, polarized, and "magic angle" Raman and ROA spectra were also measured. There is a good qualitative agreement between the theoretical predictions and the experimental observations. © 1990 American Chemical Society.

引用

页码：1734 / 1740

页数：7

共 20 条

[1] CALCULATION OF POLARIZABILITY DERIVATIVES USING ANALYTIC GRADIENT METHODS [J].