Reliability of computed signs and intensities for vibrational circular dichroism spectra

被引：50
|
作者：
Gobi, Sandor [1 ]
Magyarfalvi, Gabor [1 ,2 ]
机构：
[1] Eotvos Lorand Univ, Inst Chem, Budapest, Hungary
[2] Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 36期
基金：
匈牙利科学研究基金会; 美国国家科学基金会;
关键词：
ABSOLUTE-CONFIGURATION; CHIRAL MOLECULES;
D O I：
10.1039/c1cp21645g
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：
We present in detail a novel measure that improves the reliability of the assignment procedure for vibrational circular dichroism (VCD) spectra extending the useful robustness concept introduced by Nicu and Baerends. This measure enables spectroscopists to single out bands with unreliable VCD intensities that can be disregarded during analysis and determination of absolute configuration. The previously proposed robustness criterion is shown to be gauge dependent and less reliable than the one proposed here.
引用
收藏
页码：16130 / 16133
页数：4
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