Free energy and enthalpy data of neutral and protonated clusters in the solvent phase

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Date
2021
Authors
Malloum, Alhadji
Conradie, Jeanet
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Structures of neutral and protonated acetonitrile in the sol- vent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solva- tion of ions or molecules in acetonitrile. In this work, we provide data related to the calculation of the solvation free energy and enthalpy of the proton in acetonitrile. We have thoroughly explored the potential energy surfaces (PESs) of neutral and protonated acetonitrile clusters from dimer to heptamer in the solvent phase at both MN15/6–31 ++ G (d,p) and MP2/aug-cc-pVDZ levels of theory. We report the struc- tures and relative stability of neutral and protonated acetoni- trile clusters in the solvent phase at the MN15/6–31 ++ G (d,p) level of theory. In addition, enthalpies and free energies of neutral and protonated acetonitrile are also reported at the MP2/aug-cc-pVDZ and MP2/CBS levels of theory. Further- more, Cartesian coordinates of the clusters in the solvent phase as optimized at the MP2/aug-cc-pVDZ level of theory are provided as supplementary file. The data provided in this work will be useful for further investigations that would in- volve neutral and protonated acetonitrile clusters. The free energies and enthalpies of the investigated clusters in the solvent phase have been used to compute the solvation free energy and enthalpy of the proton in acetonitrile. For more insights on the solvation free energy and enthalpy of the pro- ton in acetonitrile, see the related main research paper.
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Keywords
Acetonitrile clusters, Protonated acetronitrile clusters, Proton solvation free energy, Proton solvation enthalpy
Citation
Malloum, A., & Conradie, J. (2021). Free energy and enthalpy data of neutral and protonated clusters in the solvent phase, Data in Brief, 37, 107144. https://doi.org/10.1016/j.molliq.2021.116032
URI
http://hdl.handle.net/11660/11354
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Research Articles (Chemistry)