عنوان مقاله [English]
Synthesis and characterization of ligand and Sn(IV) Schiff base complex and investigation on the Molecular orbitals and UV-Vis spectra by DFT method
Zahra Asadi, Moslem Sedaghat, Hana Berihinezhad
Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran
A Glycine derivative Schiff base ligand and the Sn(IV) complex were synthesized and characterized by 1HNMR, IR and C.H.N techniques. The DFT studies were investigated by Gaussian 03 program and the optimized structures and vibration frequencies were calculated. The electronica parameters including total energy, HOMO and LUMO energy, dipole moment and metal charge were calculated. By using TD-DFT method the UV-Vis spectra and intra-molecular electronic transitions of the compound were also investigated. A good agreement was observed between the theoretical and experimental UV-Vis spectra which confirmed the accuracy and precision of the used method and basis set and the accuracy of the optimized structures. The results of the electronic transitions revealed that the transitions were almost intra-ligand (n→π^* and π→π^*) and some charge transfer transitions.