Temperature dependence of the optical rotation of fenchone calculated by vibrational averaging.
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.
Mort
Brendan C
BC
Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, USA.
Autschbach
Jochen
J