Effects of complex formation on vibrational circular dichroism spectra

V.P. Nicu, J. Neugebauer, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review


The determination of absolute configurations of chiral compounds using VCD is performed by comparing measured vibrational circular dichroism (VCD) spectra with calculated spectra. The process is based on two facts: the two enantiomers have rotational strengths of opposite sign, and the absolute configuration of the molecule used in the calculation is known. However, calculations on isolated molecules very often predict VCD intensities of very different magnitude or even different signs compared to the spectra measured in solution. Therefore, we have carefully analyzed what type of changes are induced by complexation of a solvent molecule to a solute. In the theoretical example of benzoyl-benzoic acid (in a particular chiral conformation) hydrogen bonded to the achiral NH
Original languageEnglish
Pages (from-to)6978-91
JournalJournal of Physical Chemistry A
Issue number30
Publication statusPublished - 2008


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