We address the effect of solvation on the lowest electronic excitation energy of camphor. The solvents considered represent a large variation in-solvent polarity. We consider three conceptually different ways of accounting for the solvent using either an implicit, a discrete or an explicit solvation model. The sol- vatochromic shifts in polar solvents are found to be in good agreement with the experimental data for all three solvent models. However, both the implicit and discrete solvation models are less successful in pre- dicting solvatochromic shifts for solvents of low polarity. The results presented suggest the importance of using explicit solvent molecules in the case of nonpolar solvents.
|Autori:||J. KONGSTED; MENNUCCI B; K. COUTINHO; S. CANUTO|
|Titolo:||Solvent effects on the electronic absorption spectrum of camphor using continuum, discrete or explicit approaches|
|Anno del prodotto:||2010|
|Digital Object Identifier (DOI):||10.1016/j.cplett.2009.11.026|
|Appare nelle tipologie:||1.1 Articolo in rivista|