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The A Priori Prediction of Vibrational Circular Dichroism Spectra: a New Approach to the Study of the Stereochemistry of Chiral Molecules

Philip J. Stephens ; Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA

Puni tekst: engleski pdf 5.269 Kb

str. 429-440

preuzimanja: 183



A theory of Vibrational Circular Dichroism (VCD) has been
developed by the author and implemented at the ab initio self-
-consistent field (SCF) level of approximation. VCD spectra calculated
from this theory for several small chiral organic molecules
are in excellent overall agreement with experiment, when
basis sets of adequate sophistication are used and when the ab
initio SCF force fields are scaled following the procedure of Pulay
and coworkers. VCD spectroscopy, together with a pri ori theoretical
calculations, now affords a new technique for the study of
the stereochemistry of chiral molecules.

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