title: Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis.
abstract: New measurements of vaporization enthalpies for 15 1:1 ionic liquids are performed by using a quartz-crystal microbalance. Collection and analysis of 33 available crystal structures of organic salts, which comprise 13 different cations and 12 anions, is performed. Their dissociation lattice enthalpies are calculated by a combination of experimental and quantum chemical quantities and are divided into the relaxation and Coulomb components to give an insight into elusive short-range interaction enthalpies. An empirical equation is developed, based on interaction-specific Hirshfeld surfaces and solvation enthalpies, which enables the estimation of the lattice enthalpy by using only the crystal-structure data.
authors.affiliation: Interdisciplinary Centre for Advanced Materials, Simulation (ICAMS), Ruhr-Universität Bochum, Universitätsstraße 150, 44780 Bochum (Germany).
authors.forename: Ulrich P
authors.initials: UP
authors.lastname: Preiss
authors.affiliation: Department of Physical Chemistry, Kazan Federal University, Kremlevskaya Street 18, 420008 Kazan (Russia).
authors.forename: Dzmitry H
authors.initials: DH
authors.lastname: Zaitsau
authors.affiliation: Institut für Anorganische und Analytische Chemie, Albert-Ludwigs-Universität Freiburg, Albertstr. 21, 79104 Freiburg (Germany).|Freiburger Materialforschungszentrum (FMF), Albert-Ludwigs-Universität Freiburg, Stefan-Meier-Str. 21, 79104 Freiburg (Germany).
authors.forename: Witali
authors.initials: W
authors.lastname: Beichel
authors.affiliation: Institut für Anorganische und Analytische Chemie, Albert-Ludwigs-Universität Freiburg, Albertstr. 21, 79104 Freiburg (Germany).
authors.forename: Daniel
authors.initials: D
authors.lastname: Himmel
authors.affiliation: Institut für Chemie und Biochemie, Freie Universität Berlin, Fabeckstr. 34-36, 14195 Berlin (Germany).
authors.forename: Alexander
authors.initials: A
authors.lastname: Higelin
authors.affiliation: Anorganische Chemie I, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum (Germany).
authors.forename: Klaus
authors.initials: K
authors.lastname: Merz
authors.affiliation: Interdisciplinary Centre for Advanced Materials, Simulation (ICAMS), Ruhr-Universität Bochum, Universitätsstraße 150, 44780 Bochum (Germany).
authors.forename: Niklas
authors.initials: N
authors.lastname: Caesar
authors.affiliation: Institut für Physikalische Chemie, Universität Rostock, Dr.-Lorenz-Weg 1, 18059 Rostock (Germany).
authors.forename: Sergey P
authors.initials: SP
authors.lastname: Verevkin
keywords: ionic liquids; phase transitions; quantum chemistry; structure-activity relationships; thermodynamics