Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Bernales V.S.; Marenich A.V.; Contreras R.; Cramer C.J.; Truhlar D.G.

Abstract

The quantum mechanical SMD continuum universal solvation model can be applied to predict the free energy of solvation of any solute in any solvent following specification of various macroscopic solvent parameters. For three ionic liquids where these descriptors are readily available, the SMD solvation model exhibits a mean unsigned error of 0.48 kcal/mol for 93 solvation free energies of neutral solutes and a mean unsigned error of 1.10 kcal/mol for 148 water-to-IL transfer free energies. Because the necessary solvent parameters are not always available for a given ionic liquid, we determine average values for a set of ionic liquids over which measurements have been made in order to define a generic ionic liquid solvation model, SMD-GIL. Considering 11 different ionic liquids, the SMD-GIL solvation model exhibits a mean unsigned error of 0.43 kcal/mol for 344 solvation free energies of neutral solutes and a mean unsigned error of 0.61 kcal/mol for 431 water-to-IL transfer free energies. As these errors are similar in magnitude to those typically observed when applying continuum solvation models to ordinary liquids, we conclude that the SMD universal solvation model may be applied to ionic liquids as well as ordinary liquids. © 2012 American Chemical Society.

Más información

Título según WOS: Quantum Mechanical Continuum Solvation Models for Ionic Liquids
Título según SCOPUS: Quantum mechanical continuum solvation models for ionic liquids
Título de la Revista: JOURNAL OF PHYSICAL CHEMISTRY B
Volumen: 116
Número: 30
Editorial: AMER CHEMICAL SOC
Fecha de publicación: 2012
Página de inicio: 9122
Página final: 9129
Idioma: English
URL: http://www.scopus.com/inward/record.url?eid=2-s2.0-84864780534&partnerID=40&md5=f8bc8b32dc6027228be881fc6790fb80
DOI:

10.1021/jp304365v

Notas: ISI, SCOPUS