Communication

Towards Raman Optical Activity Calculations of Large Molecules

  1. Gérard Zuber Dr.1,
  2. Michael-Rock Goldsmith1,
  3. David N. Beratan Prof.1,
  4. Peter Wipf Prof.2

Article first published online: 12 APR 2005

DOI: 10.1002/cphc.200400544

Issue

ChemPhysChem

ChemPhysChem

Volume 6, Issue 4, pages 595–597, April 15, 2005

Additional Information

How to Cite

Zuber, G., Goldsmith, M.-R., Beratan, D. N. and Wipf, P. (2005), Towards Raman Optical Activity Calculations of Large Molecules. ChemPhysChem, 6: 595–597. doi: 10.1002/cphc.200400544

Author Information

  1. 1

    Department of Chemistry, Duke University, Durham, North Carolina 27708, USA, Fax: (+1) 919-684-4212

  2. 2

    Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA

Publication History

  1. Issue published online: 12 APR 2005
  2. Article first published online: 12 APR 2005
  3. Manuscript Received: 17 NOV 2004

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Keywords:

  • chirality;
  • configuration;
  • conformation analysis;
  • density functional calculations;
  • Raman spectroscopy

Graphical Abstract

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A chiroptical spectroscopy tool: A strategy to extend Raman optical activity (ROA) calculations to larger chiral systems and biomolecules is presented by avoiding the evaluation of the four-center Coulomb integrals and by omitting the electric quadrupole contribution. The computational (see picture) and experimental ROA spectra of (4S)-Galaxolide® are compared to demonstrate the applicability of this methodology.

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