Density Functional Theory Study on the Identification of Pd(Me-Xanthate)2

This study dealing with the identification of a title compound, Pd(Me-Xanthate)(2), by means of quantum chemical calculations is composed of two parts: experiment and theoretical. For the first part, the molecule was synthesized and a Fourier transformation-infrared spectra (in the region 400-4,000 cm(-1)) was experimentally performed. For second part, the most optimized geometry of the molecule was determined and the optimized molecular structures, vibrational frequencies, corresponding vibrational assignments and Ultraviolet-visible spectra of the molecule in the ground state were evaluated using density functional theory with the standard BPV86 /3-21G method and basis set combination for the first time. The bond lengths and angles obtained were compared with experimental evidences. Comparisons of theoretical and experimental data exhibit good correlation. Moreover, the obtained vibration frequencies were compared with available experimental results and scaling factors between experimental results and theoretical data were calculated to be between 0.84 and 0.97. In addition, not only were frontier molecular orbitals (FMO) and molecular electrostatic potential (MEP) simulated but also the transition state and energy band gap were investigated. Infrared intensities and Raman activities were also reported for the molecule.