Open AccessInteraction Energy in Pairs of Pyridazinium Ylide−Solvent Molecules Estimated by Spectral Means within the Cell Ternary Solution Model
Author(s) -
Mihaela Avădanei,
Dana Ortansa Dorohoi
Publication year - 2012
Publication title -
ukrainian journal of physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.213
H-Index - 17
eISSN - 2071-0194
pISSN - 2071-0186
DOI - 10.15407/ujpe57.2.118
Subject(s) - solvation , ternary operation , solvent , ylide , molecule , intermolecular force , chemistry , solvent effects , computational chemistry , materials science , chemical physics , thermodynamics , physics , organic chemistry , computer science , programming language
Ternary solutions of three carbanion disubstituted pyridazinium ylides in a binary solvent containing two kinds of miscible simple liquids (active and inactive ones from the point of view of intermolecular interactions) are studied. Electronic absorption spectra are used to estimate the average statistical weights of the two solvents in the first solvation sphere of pyridazinium ylide molecules. This sphere contains a higher number of active solvent molecules than the rest of the solution. The relation established between the average statistical weights in the first solvation sphere and the molar concentrations of the two solvents in the solution allows us to evaluate the interaction energy in molecular pairs of the type pyridazinium ylide--active solvent and pyridazinium ylide–inactive solvent.