An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and “in silico” calculations

Sergey P. Verevkin; Dzmitry H. Zaitsau; Vladimir N. Emel'yanenko; Christoph Schick; Saivenkataraman Jayaraman; Edward J. Maginn

doi:10.1039/C2CC31504A

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Chemical Communications

Issue 55, 2012

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An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and “in silico” calculations

Sergey P. Verevkin,*^a Dzmitry H. Zaitsau,^a Vladimir N. Emel'yanenko,^a Christoph Schick,^a Saivenkataraman Jayaraman^b and Edward J. Maginn^c

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Department of Physical Chemistry, University of Rostock, Dr-Lorenz-Weg. 1, 18059 Rostock, Germany
E-mail: sergey.verevkin@uni-rostock.de ;
Fax: +49 381 498 6524 ;
Tel: +49 381 498 6508

Sandia National Laboratories, Albuquerque, New Mexico 87185, USA

Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, USA

Chem. Commun., 2012,48, 6915-6917

DOI: 10.1039/C2CC31504A
Received 28 Feb 2012, Accepted 15 May 2012
First published online 16 May 2012

This article is part of themed collection: Ionic Liquids

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We used DSC for determination of the reaction enthalpy of the synthesis of the ionic liquid [C₄mim][Cl]. A combination of DSC and quantum chemical calculations presents a new, indirect way to study thermodynamics of ionic liquids. The new procedure was validated with two direct experimental measurements and MD simulations.

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Sergey P. Verevkin
Dzmitry H. Zaitsau
Vladimir N. Emel'yanenko
Christoph Schick
Saivenkataraman Jayaraman
Edward J. Maginn

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