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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
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
id
24a95ec4-d82d-435f-926a-40326058a0f8 (old id 1198782)
date added to LUP
2008-09-10 16:49:34
date last changed
2017-09-17 05:42:02
@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},
  volume       = {451},
  year         = {2008},
}