EXPERIMENTAL AND ABINITIO THEORETICAL VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF ALANINE

被引：82

作者：

BARRON, LD ^{[1
]}

GARGARO, AR ^{[1
]}

HECHT, L ^{[1
]}

POLAVARAPU, PL ^{[1
]}

机构：

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

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1991年 / 47卷 / 08期

关键词：

D O I：

10.1016/0584-8539(91)80031-D

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The vibrational Raman optical activity (ROA) spectra of L-alanine in water, 1 N NaOH and 1 N HCl between 720 and 1500 cm-1 measured in backscattering are reported. Unlike the associated vibrational circular dichroism (VCD), the main ROA features are relatively insensitive to pH changes. Ab initio Raman and ROA intensities were evaluated using 6-31G and 6-31G* basis sets and found to agree remarkably well with the experimental parameters in the lower-frequency region.

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页码：1001 / 1016

页数：16

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