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Spectral Studies and Cathodic Reduction of some Thiazolylazo Derivatives
Author(s) -
ElShahawy Anwar S.,
Ismail Mohamed T.,
Ahmed Seddique M.
Publication year - 1991
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199100026
Subject(s) - chemistry , solvation , molecule , cathodic protection , solvent , electron affinity (data page) , ionization energy , ionization , chemical polarity , computational chemistry , ion , quantum chemical , inorganic chemistry , electrochemistry , organic chemistry , electrode
The structure of the 2‐thiazolylazosalicylic acid molecule, TAS, has been determined by means of quantum SCF‐CI calculations. The ionization potential and the electron affinity of TAS molecule were calculated to have the values 9.057 and 2.56 eV respectively. The solvation energies in different solvents, and the bond orders of the TAS molecule were calculated for the neutral state, the oxidized form (the cation) and the reduced form (the anion). Mixed solvent studies were carried out with TAS and 2‐benzothiazolylazosalicylic acid (BTAS), using polar solvents (EtOH and MeOH) to confirm the formation of a solvent‐solute complex. The azo group in the TAS molecule nas a considerable contribution in the SCFLUMO; thus cathodic reduction has been focused on the azo group and was verified experimentally by cathodic reduction.