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

✍ Scribed by P.J. Stephens; F.J. Devlin

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 260 KB
Volume: 12
Category: Article
ISSN: 0899-0042
DOI: 10.1002/(sici)1520-636x(2000)12:4<172::aid-chir3>3.0.co;2-6

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✦ Synopsis

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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A number of previous studies have determined that a metalloenzyme active site is inherently determined by the ligands and metal and only weakly perturbed by the surrounding protein environment. This conclusion is now being tested for several families of bimetallic enzymes. Metal substitution is exam