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Updated: Jul 19, 2026

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
Temperature dependence of the optical rotation of fenchone calculated by vibrational averaging
Brendan C Mort1, Jochen Autschbach
1Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, USA.
Abstract:
On the basis of vibrational averaging, the temperature dependence of the optical rotation for fenchone has been calculated using TDDFT with the B3LYP hybrid functional at three wavelengths. The results show that very good agreement is obtained between theory and experiment. It is concluded that temperature-dependent vibrational effects are likely to account for much of the observed temperature dependence in optical rotation exhibited by rigid organic molecules in case there is only a weak temperature-dependent interaction with the solvent.
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