Makedonas Christodoulos, Mitsopoulou Christiana A
Inorganic Chemistry Laboratory, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou 15771, Greece.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Jul;64(4):918-30. doi: 10.1016/j.saa.2005.08.023. Epub 2006 Feb 7.
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 FT-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.
