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Modeling solvent effects on chiroptical properties
Author(s) -
Mennucci Benedetta,
Cappelli Chiara,
Cammi Roberto,
Tomasi Jacopo
Publication year - 2011
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20984
Subject(s) - solvation , chemistry , chirality (physics) , implicit solvation , solvent effects , solvent , computational chemistry , molecule , solvent models , chemical physics , quantum , statistical physics , theoretical physics , quantum mechanics , physics , organic chemistry , chiral symmetry breaking , nambu–jona lasinio model , quark
Abstract In this article, the most advanced extensions of solvation models to chiroptical properties of solvated systems will be reviewed. The main aspects determining the complex phenomenon of solvation will be first discussed in terms of the physical interactions beyond them and successively translated in a computational language introducing the specific models. A particular attention will be devoted to the family of solvation models which couple a quantum‐mechanical description of the molecular solute and a continuum description of the solvent. The theoretical analysis will be supported with examples of applications showing the potentialities of the models and their accuracy in capturing the essence of solvent effects on optically active molecules. Chirality, 2011. © 2011 Wiley‐Liss, Inc.