A RISM approach to the liquid structure and solvation properties of ionic liquids.
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.
Bruzzone
Samantha
S
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, Pisa, Italy. sama@dcci.unipi.it
Malvaldi
Marco
M
Chiappe
Cinzia
C
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
D007093:Imidazoles; D052578:Ionic Liquids; D012996:Solutions; D012997:Solvents