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

(2010) CHIRALITY. 21(1E). p.E287-E297
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HPC-UGent: the central High Performance Computing infrastructure of Ghent University
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.
Keywords
robust modes, Induced chirality, Vibrational Circular Dichroism, pulegone

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Citation

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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.
@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},
}

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