Spectroscopic and Quantum Chemical Studies of (Z)-N '-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand

Guntepe F., Cinarli M., Kazak C., Batı H.

MOLECULAR CRYSTALS AND LIQUID CRYSTALS, cilt.616, sa.1, ss.213-225, 2015 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 616 Sayı: 1
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1080/15421406.2014.991135
  • Dergi Adı: MOLECULAR CRYSTALS AND LIQUID CRYSTALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.213-225
  • Anahtar Kelimeler: Crystal structure, DFT calculation, IR spectra, oxime, sulfonyl hydrazone, DENSITY-FUNCTIONAL THERMOCHEMISTRY, IN-VITRO, HYDRAZONE, COMPLEXES, CHEMISTRY
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The structural and spectroscopic characterization of Schiff base ligand, (Z)-N'-(3-(hidroksiimino)butan-2-ylidene)-4metilbenzensulfonohidrazide (HL) are presented in this paper. The optimized geometry and vibrational frequencies of the ligand have been calculated by using DFT/B3LYP method with 6-311G(d,p) and 6-311G+(d,p) basis sets. The calculated wave numbers are used to assign vibrational bands obtained in IR spectroscopy and find out to the manifestations of hydrogen bonding in the nu(str)(N-H) and nu(str)(O-H) vibrations. The UV-Vis absorption peaks of the ligand predicted by the time-dependent DFT method matched quite well with experimentally observed UV-Vis bands. The molecular electrostatic potential and the energy profile with respect to rotations about the selected torsion angle tau(C5-S1-N3-N2) is also calculated.