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
AbstractIntermolecular 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.
|Journal series||Structural Chemistry, ISSN 1040-0400|
|Publication size in sheets||0.5|
|Keywords in English||Hydrogen bond donor (HBD) solvents; Lewis acidity/basicity; Quantum chemistry modeling; Solvation energy|
|Score|| = 25.0, 31-01-2020, ArticleFromJournal|
= 25.0, 31-01-2020, ArticleFromJournal
|Publication indicators||= 3; = 3; : 2016 = 0.53; : 2016 = 1.582 (2) - 2016=1.372 (5)|
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