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Conformation and coordination of 1‐phenyl‐3‐methyl‐4‐benzal‐5‐pyrazolone thiosemicarbazone: A density functional study
Author(s) -
Wu Dongling,
Jia Dianzeng,
Liu Lang,
Liu Anjie
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21964
Subject(s) - pyrazolone , chemistry , polarizable continuum model , tautomer , density functional theory , computational chemistry , electrophile , deprotonation , reactivity (psychology) , hydrazide , semicarbazone , hyperpolarizability , fukui function , solvent effects , molecule , solvent , polarizability , stereochemistry , medicinal chemistry , organic chemistry , ion , medicine , alternative medicine , pathology , catalysis
Density functional theory method has been employed to study the molecular properties of four tautomers and their deprotonated species of 1‐phenyl‐3‐methyl‐4‐benzal‐5‐pyrazolone thiosemicarbazone. The solvent effect has been investigated by applying the polarizable continuum model of the self‐consistent reaction field theory. The condensed Fukui functions have been calculated to assess the relative reactivity of different sites in the ligands. Molecular electrostatic potential is obtained as an additional molecular descriptor for revealing the regions of the molecular species to which an electrophile would initially be attracted. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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