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Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants

Kongsted, Jacob LU and Ruud, Kenneth (2008) In Chemical Physics Letters 451(4-6). p.226-232
Abstract
We present a study of solvent effects on the zero-point vibrational corrections (ZPVC) to optical rotations and nuclear magnetic resonance shielding constants of solvated molecules. The model used to calculate vibrational corrections rely on an expansion of the potential and property surfaces around an effective molecular geometry and includes both harmonic and anharmonic correction. Numerical examples are presented for (S)-propylene oxide in various solvents as well as for acetone and the three diazene molecule. We find that solvent effects on the ZPVCs may be significant and in some cases crucial to accurately predict solvent shifts on molecular properties.
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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
451
issue
4-6
pages
226 - 232
publisher
Elsevier
external identifiers
  • wos:000252839600011
  • scopus:38049008054
ISSN
0009-2614
DOI
10.1016/j.cplett.2007.12.008
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
24a95ec4-d82d-435f-926a-40326058a0f8 (old id 1198782)
date added to LUP
2016-04-01 12:59:26
date last changed
2023-04-05 22:23:10
@article{24a95ec4-d82d-435f-926a-40326058a0f8,
  abstract     = {{We present a study of solvent effects on the zero-point vibrational corrections (ZPVC) to optical rotations and nuclear magnetic resonance shielding constants of solvated molecules. The model used to calculate vibrational corrections rely on an expansion of the potential and property surfaces around an effective molecular geometry and includes both harmonic and anharmonic correction. Numerical examples are presented for (S)-propylene oxide in various solvents as well as for acetone and the three diazene molecule. We find that solvent effects on the ZPVCs may be significant and in some cases crucial to accurately predict solvent shifts on molecular properties.}},
  author       = {{Kongsted, Jacob and Ruud, Kenneth}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  number       = {{4-6}},
  pages        = {{226--232}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2007.12.008}},
  doi          = {{10.1016/j.cplett.2007.12.008}},
  volume       = {{451}},
  year         = {{2008}},
}