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

Research output: Contribution to journalArticle

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.

Details

Authors
  • Jacob Kongsted
  • Kenneth Ruud
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)226-232
JournalChemical Physics Letters
Volume451
Issue number4-6
Publication statusPublished - 2008
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

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)