CHEMICAL PHYSICS LETTERS, vol.716, pp.49-60, 2019 (SCI-Expanded)
Pyridine-2-Benzotriazole was synthesized by reactions of the 1H-Benzotriazol (BtH) and 2-bromopyridine and then palladium (II) complex was synthesized by the reaction of PdCl2 with Pyridine-2-Benzotriazole dissolved in toluene. Molecular structures and vibrational properties of Palladium (II) complex were carried out using FT-IR, Raman. The optimized geometric structure and vibrational wavenumbers were examined using B3LYP with SDD basis set. The structural properties were determined using NMR techniques. Further, N-15 NMR spectrum was taken to determine the nitrogen atom to which the Pd atom was attached. Moreover, HOMO-LUMO levels, chemical hardness and electrophilicity were calculated. Experimental results were compared with theoretical results.