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 νstr(N–H) and νstr(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 τ(C5-S1-N3-N2) is also calculated.