| A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform. | |
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MedLine Citation:
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PMID: 20049972 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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 CDCl(3) 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. |
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Authors:
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Valentin Paul Nicu; Elke Debie; Wouter Herrebout; Benjamin Van der Veken; Patrick Bultinck; Evert Jan Baerends |
Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Chirality Volume: 21 Suppl 1 ISSN: 1520-636X ISO Abbreviation: Chirality Publication Date: 2009 |
Date Detail:
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Created Date: 2010-02-08 Completed Date: 2010-05-31 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 8914261 Medline TA: Chirality Country: United States |
Other Details:
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Languages: eng Pagination: E287-97 Citation Subset: - |
Copyright Information:
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(c) 2010 Wiley-Liss, Inc. |
Affiliation:
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Theoretical Chemistry, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands. nicu@few.vu.nl |
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Descriptor/Qualifier:
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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