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Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis
Author(s) -
Preiss Ulrich P.,
Zaitsau Dzmitry H.,
Beichel Witali,
Himmel Daniel,
Higelin Alexander,
Merz Klaus,
Caesar Niklas,
Verevkin Sergey P.
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500249
Subject(s) - lattice energy , ionic liquid , crystal structure , ionic bonding , ionic crystal , thermodynamics , chemistry , lattice (music) , materials science , crystallography , computational chemistry , chemical physics , ion , physics , organic chemistry , acoustics , catalysis
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.