Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy

被引：1
|
作者：
Stephens, PJ [1 ]
Davlin, FJ [1 ]
机构：
[1] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
来源：
CHIRALITY | 2000年 / 12卷 / 04期
关键词：
density functional theory (DFT); vibrational rotational strengths; atomic axial tensors (AAT); absolute configuration; conformation;
D O I：
10.1002/(SICI)1520-636X(2000)12:4<172::AID-CHIR3>3.0.CO;2-6
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
We discuss the theoretical prediction of vibrational circular dichroism (VCD) spectra using ab initio density functional theory (DFT) and the application of this methodology to the determination of the absolute configurations and conformations of chiral molecules. (C) 2000 Wiley-Liss, Inc.
引用
收藏
页码：172 / 179
页数：8
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