A vibrational and DFT study of M(diimine)(dithiolate) complexes and their complexation route

作者：Makedonas C; Mitsopoulou CA^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2006, 64(4): 918-930.

DOI：10.1016/j.saa.2005.08.023

• vibrational analysis
• DFT
• Pd(phen)(bdt)
• Pd(phen)Cl-2
• H(2)bdt

A complete vibrational spectra analysis of the Pd(phen)(bdt), the free ligands, where phen = 1,10-phenanthroline and bdt = 1,2-benzenedithiolate and the starting material of its synthesis, Pd(phen)Cl-2, is performed in this paper. The molecular geometry, binding and spectroscopic properties for the aforementioned compounds are studied in detail by FF-IR, Raman and DFT methods using B3LYP functional together with basis sets of valence triple-zeta quality. Further, changes in FT-IR and Raman spectra during complexation are monitored revealing the electron delocalization over ligands. They are also consistent with pi-back donation theory.

• 出版日期2006-7