Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1198782
- author
- Kongsted, Jacob LU and Ruud, Kenneth
- organization
- publishing date
- 2008
- 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}}, }