- 作者: El-Shahawy, Anwar S. ; Ismail, Mohamed T. ; Ahmed, Seddique M.
- 作者服務機構: Chemistry Dept., Assiut Univ., Assiut, Egypt
- 中文摘要: 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 has a considerable contribution in the SCF-LUMO; thus cathodic reduction has been focused on the azo group and was verified experimentally by cathodic reduction.
- 英文摘要: --
- 中文關鍵字: Scf-Ci Calculation; Benzil; Cathodic Reduction; Ionization Potential; Solvation Energy
- 英文關鍵字: 分子軌域計算;二苯乙二酮;陰極還原;游離電位;溶劑合能