Interactions of polar hydrogen bond donor solvents with ions: a theoretical study

Jan S. Jaworski , Barbara Bankiewicz , Tadeusz Marek Krygowski , Marcin Palusiak , Olga Stasyuk , Halina Szatyłowicz

Abstract

Intermolecular interactions between molecules of protic solvents (water, methanol, formic acid, formamide, methylamine and ammonia) and monatomic ions (Li+, Na+, K+, F−, Cl− and Br−) were characterized by the total energy of interaction (Etotal) and the amount of charge which is transferred between the solvent molecule and the ion (CT). For the studied systems, linear relationships between Etotal and ln(CT) were observed and explained. In the case of complexes with metal cations, a good linear correlation between Etotal and the molar enthalpy of ion solvation ( ΔHoi,solvΔHi,solvo ), obtained from experimental data for water, methanol, formamide and ammonia, was found. On the other hand, for complexes with anions, a planar regression between Etotal and two explanatory parameters: ΔHoi,solvΔHi,solvo and ΔHvap (molar heat of vaporization for a given solvent), was established. The latter shows an important role played by solvent–solvent interactions around anions, which is in agreement with some literature predictions based on the mean spherical approximation.
Author Jan S. Jaworski
Jan S. Jaworski,,
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, Barbara Bankiewicz
Barbara Bankiewicz,,
-
, Tadeusz Marek Krygowski
Tadeusz Marek Krygowski,,
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, Marcin Palusiak
Marcin Palusiak,,
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, Olga Stasyuk ZChF
Olga Stasyuk,,
- Department Of Physical Chemistry
, Halina Szatyłowicz ZChF
Halina Szatyłowicz,,
- Department Of Physical Chemistry
Journal seriesStructural Chemistry, ISSN 1040-0400
Issue year2016
Vol27
No4
Pages1279-1289
Publication size in sheets0.5
Keywords in EnglishHydrogen bond donor (HBD) solvents; Lewis acidity/basicity; Quantum chemistry modeling; Solvation energy
DOIDOI:10.1007/s11224-016-0769-y
URL http://link.springer.com/article/10.1007/s11224-016-0769-y
Languageen angielski
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art%3A10.1007%2Fs11224-016-0769-y.pdf 1.37 MB
Score (nominal)25
ScoreMinisterial score [Punktacja MNiSW] = 25.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) [Punktacja MNiSW (2013-2016)] = 25.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor [Impact Factor WoS]: 2016 = 1.582 (2) - 2016=1.372 (5)
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