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Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine.

Authors
  • Egidi, Franco
  • Bloino, Julien
  • Cappelli, Chiara
  • Barone, Vincenzo
Type
Published Article
Journal
Chirality
Publisher
Wiley (John Wiley & Sons)
Publication Date
Nov 01, 2013
Volume
25
Issue
11
Pages
701–708
Identifiers
DOI: 10.1002/chir.22200
PMID: 23857879
Source
Medline
Keywords
License
Unknown

Abstract

The impressive advances of computational spectroscopy in most recent years are providing robust and user-friendly multifrequency virtual spectrometers, which can also be used by nonspecialists to complement experimental studies. At the heart of these developments there are latest-generation models based on Density Functional Theory for the proper treatment of stereo-electronic effects, coupled to the polarizable continuum model to deal with bulk solvent effects, and low-order perturbative treatments of anharmonic effects. Continuing our efforts to increase the range of application of virtual spectrometers, we report here about chiroptical spectroscopies with special reference to optical rotation and vibrational circular dichroism. The capabilities and possible limitations of our latest tool will be analyzed for the specific case of (S)-nicotine in vacuo and in different solvents.

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