利用从头算振动圆二色光谱法测定手性分子的结构
Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy.
作者信息
Stephens P J, Devlin F J
机构信息
Department of Chemistry, University of Southern California, Los Angeles, CA 90089-0482, USA.
出版信息
Chirality. 2000 May;12(4):172-9. doi: 10.1002/(SICI)1520-636X(2000)12:4<172::AID-CHIR3>3.0.CO;2-6.
Abstract
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.
摘要
我们讨论了使用从头算密度泛函理论（DFT）对振动圆二色性（VCD）光谱进行的理论预测，以及该方法在确定手性分子的绝对构型和构象方面的应用。
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