Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis |
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| Authors: | Dr. Ulrich P. Preiss Dr. Dzmitry H. Zaitsau Dr. Witali Beichel Dr. Daniel Himmel Dr. Alexander Higelin Dr. Klaus Merz Niklas Caesar Prof. Dr. Sergey P. Verevkin |
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| Affiliation: | 1. Interdisciplinary Centre for Advanced Materials, Simulation (ICAMS), Ruhr‐Universit?t Bochum, Universit?tsstra?e 150, 44780 Bochum (Germany);2. Department of Physical Chemistry, Kazan Federal University, Kremlevskaya Street 18, 420008 Kazan (Russia);3. Institut für Anorganische und Analytische Chemie, Albert‐Ludwigs‐Universit?t Freiburg, Albertstr. 21, 79104 Freiburg (Germany);4. Freiburger Materialforschungszentrum (FMF), Albert‐Ludwigs‐Universit?t Freiburg, Stefan‐Meier‐Str. 21, 79104 Freiburg (Germany);5. Institut für Chemie und Biochemie, Freie Universit?t Berlin, Fabeckstr. 34‐36, 14195 Berlin (Germany);6. Anorganische Chemie I, Ruhr‐Universit?t Bochum, Universit?tsstr. 150, 44780 Bochum (Germany);7. Institut für Physikalische Chemie, Universit?t Rostock, Dr.‐Lorenz‐Weg 1, 18059 Rostock (Germany) |
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| 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. |
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| Keywords: | ionic liquids phase transitions quantum chemistry structure– activity relationships thermodynamics |
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