Journal
CHIRALITY
Volume 21, Issue 1E, Pages E287-E297Publisher
WILEY
DOI: 10.1002/chir.20817
Keywords
Vibrational Circular Dichroism; Induced chirality; robust modes; pulegone
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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. Chirality 21:E287-E297, 2010. (c) 2010 Wiley-Liss, Inc.
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