Publication
Title
A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform
Author
Abstract
Vibrational modes in an achiral molecule may acquire rotational strength by complexation to a chiral molecule, as happens for achiral solvent molecules complexed to a chiral solute. We investigate this transfer of chirality in vibrational circular dichroism for the pulegone molecule in CDCl3 solvent from the point of view of the robustness concept introduced recently. It turns out that the transfer of chirality yields nonrobust modes, which means that, although they are observed in vibrational circular dichroism (VCD) experiments, the sign of these modes cannot be predicted reliably with standard (Density Functional Theory) VCD calculations. This limits the usefulness of the induced chirality phenomenon for obtaining information on the intermolecular interactions that give rise to it.
Language
English
Source (journal)
Chirality: the pharmaceutical, biological, and chemical consequences of molecular asymmetry. - New York, N.Y.
Publication
New York, N.Y. : 2010
ISSN
0899-0042
Volume/pages
21:1E(2010), p. E287-E297
ISI
000278832000028
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
[E?say:metaLocaldata.cgzprojectinf]
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 23.07.2010
Last edited 05.08.2017
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