Synthesis,spectroscopy, X-ray crystal structure,and DFT studies on a platinum(II) Schiff-base complex

PtCl₂(SMe₂)₂] reacts with (N,N′-bis(salicylidene)-1,2-cyclohexanediamine) to give (N,N′-bis(salicylidene)cyclohexane-1,2-diamine)platinum(II). The complex has been characterized by elemental analysis, infrared (IR), UV-Vis, and single-crystal X-ray diffraction. Pt(II) is in a square-planar environment, coordinated by a chelating N₂O₂ donor. Density functional theory (DFT) calculations such as geometry optimization, vibrational frequency, electronic properties, and natural bond orbital (NBO) have been performed for the platinum compound using the OLYP method at TZP(6-311G*) basis set. The optimization calculation shows that the geometry parameters can be reproduced with the OLYP/TZP basis set. Experimental IR frequencies and calculated vibrational frequencies support each other. Time-dependent DFT has been used for absorption wavelengths and results were compared with experimental data. Moreover, NBO analysis has been performed.