title: A RISM approach to the liquid structure and solvation properties of ionic liquids.
abstract: We test for the first time the performance of the reference interaction site model (RISM) to predict the liquid structure and solvation of room-temperature ionic liquids (RTILs) represented with different degrees of accuracy. The model gives satisfactory results, proposing itself as a possible method to explore and to describe at a chemically realistic level the solvation shell in ionic liquids, which is believed to play a fundamental role in the static electronic and vibrational properties of these systems.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, Pisa, Italy. sama@dcci.unipi.it
authors.forename: Samantha
authors.initials: S
authors.lastname: Bruzzone
authors.forename: Marco
authors.initials: M
authors.lastname: Malvaldi
authors.forename: Cinzia
authors.initials: C
authors.lastname: Chiappe
mesh_terms: D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D007093:Imidazoles / Q000737:chemistry; D052578:Ionic Liquids / Q000737:chemistry*; D008954:Models, Biological; D008956:Models, Chemical; D012995:Solubility; D012996:Solutions; D012997:Solvents / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics
chemical_list: D007093:Imidazoles; D052578:Ionic Liquids; D012996:Solutions; D012997:Solvents