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A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform

Valentin Paul Nicu, Elke Debie UGent, Wouter Herrebout, Benjamin Van der Veken, Patrick Bultinck UGent and Evert Jan Baerends (2010) CHIRALITY. 21(1E). p.E287-E297
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 non-robust modes, which means that, although they are observed in VCD experiments, the sign of these modes cannot be predicted reliably with standard (DFT) VCD calculations. This limits the usefulness of the induced chirality phenomenon for obtaining information on the intermolecular interactions that give rise to it.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
robust modes, Induced chirality, Vibrational Circular Dichroism, pulegone
journal title
CHIRALITY
Chirality
volume
21
issue
1E
issue title
Advances in chiroptical methods
pages
E287 - E297
conference name
Symposium on Advances in Chiroptical Methods, held at the Southeastern regional meeting of the ACS
conference location
Nashville, TN, USA
conference start
2008-11-12
conference end
2008-11-15
Web of Science type
Article
Web of Science id
000278832000028
JCR category
CHEMISTRY, ANALYTICAL
JCR impact factor
2.892 (2010)
JCR rank
18/71 (2010)
JCR quartile
2 (2010)
ISSN
0899-0042
DOI
10.1002/chir.20817
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
931287
handle
http://hdl.handle.net/1854/LU-931287
date created
2010-04-19 14:45:00
date last changed
2013-09-17 10:49:15
@article{931287,
  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 non-robust modes, which means that, although they are observed in VCD experiments, the sign of these modes cannot be predicted reliably with standard (DFT) VCD calculations. This limits the usefulness of the induced chirality phenomenon for obtaining information on the intermolecular interactions that give rise to it.},
  author       = {Nicu, Valentin Paul and Debie, Elke and Herrebout, Wouter and Van der Veken , Benjamin and Bultinck, Patrick and Baerends, Evert Jan},
  issn         = {0899-0042},
  journal      = {CHIRALITY},
  keyword      = {robust modes,Induced chirality,Vibrational Circular Dichroism,pulegone},
  language     = {eng},
  location     = {Nashville, TN, USA},
  number       = {1E},
  pages        = {E287--E297},
  title        = {A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform},
  url          = {http://dx.doi.org/10.1002/chir.20817},
  volume       = {21},
  year         = {2010},
}

Chicago
Nicu, Valentin Paul, Elke Debie, Wouter Herrebout, Benjamin Van der Veken , Patrick Bultinck, and Evert Jan Baerends. 2010. “A VCD Robust Mode Analysis of Induced Chirality: The Case of Pulegone in Chloroform.” Chirality 21 (1E): E287–E297.
APA
Nicu, V. P., Debie, E., Herrebout, W., Van der Veken , B., Bultinck, P., & Baerends, E. J. (2010). A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform. CHIRALITY, 21(1E), E287–E297. Presented at the Symposium on Advances in Chiroptical Methods, held at the Southeastern regional meeting of the ACS.
Vancouver
1.
Nicu VP, Debie E, Herrebout W, Van der Veken B, Bultinck P, Baerends EJ. A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform. CHIRALITY. 2010;21(1E):E287–E297.
MLA
Nicu, Valentin Paul, Elke Debie, Wouter Herrebout, et al. “A VCD Robust Mode Analysis of Induced Chirality: The Case of Pulegone in Chloroform.” CHIRALITY 21.1E (2010): E287–E297. Print.