We present a newly implemented methodology to evaluate vibrational contributions (harmonic and anharmonic) to the optical rotation of solvated systems described by means of the polarizable continuum model (PCM). Proper account of an incomplete solvation regime in the treatment of both the electronic property and the molecular vibrations is considered, as well as the inclusion of cavity field effects. In order to assess the quality of our approach, test calculations on (R)-methyloxirane in various solvents and (S)-N-acetylproline amide in cyclohexane and aqueous solution are presented. The comparison with experimental findings is also shown.
|Autori:||F. Egidi; V. Barone; J. Bloino; Cappelli C|
|Titolo:||Towards an accurate modeling of optical rotation for solvated systems: anharmonic vibrational contributions coupled to the polarizable continuum model|
|Anno del prodotto:||2012|
|Digital Object Identifier (DOI):||10.1021/ct2008473|
|Appare nelle tipologie:||1.1 Articolo in rivista|