title: A vibrational and DFT study of M(diimine)(dithiolate) complexes and their complexation route.
abstract: 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.
authors.affiliation: Inorganic Chemistry Laboratory, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou 15771, Greece.
authors.forename: Christodoulos
authors.initials: C
authors.lastname: Makedonas
authors.forename: Christiana A
authors.initials: CA
authors.lastname: Mitsopoulou
mesh_terms: D004583:Electrons; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013438:Sulfhydryl Compounds / Q000737:chemistry*
chemical_list: D008024:Ligands; D013438:Sulfhydryl Compounds