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

Abstract

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.