Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy.
Department of Chemistry, University of Southern California, Los Angeles, CA 90089-0482, USA. [email protected]
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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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The corresponding record at NLM can be accessed at https://www.ncbi.nlm.nih.gov/pubmed/10790187