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

Authors
  • Stephens, P J1
  • Devlin, F J
  • 1 Department of Chemistry, University of Southern California, Los Angeles, CA 90089-0482, USA. [email protected]
Type
Published Article
Journal
Chirality
Publication Date
May 2000
Volume
12
Issue
4
Pages
172–179
Identifiers
PMID: 10790187
Source
Medline
License
Unknown

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.

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