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A Revival of Molecular Surface Electrostatic Potential Statistical Quantities: Ionic Solids and Liquids
Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA.
Department of Chemistry and Biology, Xavier University of New Orleans, New Orleans, LA 70125, USA;.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-2673-075X
2024 (English)In: Crystals, ISSN 2073-4352, Vol. 14, no 11, article id 995Article in journal (Refereed) Published
Abstract [en]

In this paper, we focus on surface electrostatic potentials and a variety of statistically derived quantities defined in terms of the surface potentials. These have been shown earlier to be meaningful in describing features of these potentials and have been utilized to understand the interactive tendencies of molecules in condensed phases. Our current emphasis is on ionic salts and liquids instead of neutral molecules. Earlier work on ionic salts has been reviewed. Presently, our results are for a variety of singly charged cations and anions that can combine to form ionic solids or liquids. Our approach is computational, using the density functional B3PW91/6-31G(d,p) procedure for all calculations. We find consistently that the average positive and negative surface electrostatic potentials of the cations and anions decrease with the size of the ion, as has been noted earlier. A model using computed statistical quantities has allowed us to put the melting points of both ionic solids and liquids together, covering a range from 993 °C to 11 °C.

Place, publisher, year, edition, pages
Multidisciplinary Digital Publishing Institute (MDPI) , 2024. Vol. 14, no 11, article id 995
Keywords [en]
ionic liquids, ionic salts, statistical quantities, surface areas, surface electrostatic potentials, volumes
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-357181DOI: 10.3390/cryst14110995ISI: 001364072800001Scopus ID: 2-s2.0-85210244427OAI: oai:DiVA.org:kth-357181DiVA, id: diva2:1918258
Note

QC 20241209

Available from: 2024-12-04 Created: 2024-12-04 Last updated: 2024-12-09Bibliographically approved

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Brinck, Tore

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CiteExportLink to record
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