title: Vibrational study of new Pt(II) and Pd(II) complexes with functionalized nitrogen-containing tertiary phosphine oxides. Ab initio study of ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline.
abstract: Vibrational study of new Pt(II) and Pd(II) complexes of functionalized nitrogen-containing tertiary phosphine oxides, namely ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline (o-, m- and p-dpmoa), (CH3)2P(O)CH2OC6H4NH2, have been presented. Geometry optimization of the ligands was performed at HF/6-31G* and B3LYP/6-31G* levels of the theory. Harmonic frequencies were calculated at HF/6-31G* optimized geometries. Relative gas-phase and solution-phase (H2O and CH3CN) basicities of o-, m- and p-dpmoa ligands have been determined by ab initio calculations at STO-3G level with the Onsager reaction field model. On the basis of the vibrational study, physical and analytical data it was suggested that the ligands in the complexes studied coordinate through the amino group and form square-planar platinum and palladium complexes of the general formula ML2Cl2 (M = Pt, Pd, L = o-, m- and p-dpmoa).
authors.affiliation: Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria. ntrend@svr.igic.bas.bg
authors.forename: N
authors.initials: N
authors.lastname: Trendafilova
authors.forename: G
authors.initials: G
authors.lastname: Bauer
authors.forename: I
authors.initials: I
authors.lastname: Georgieva
authors.forename: T
authors.initials: T
authors.lastname: Tosheva
authors.forename: S
authors.initials: S
authors.lastname: Varbanov
mesh_terms: D008024:Ligands; D008956:Models, Chemical; D009584:Nitrogen / Q000737:chemistry; D016011:Normal Distribution; D010165:Palladium / Q000032:analysis / Q000737:chemistry*; D010984:Platinum / Q000032:analysis / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D008024:Ligands; D010984:Platinum; D010165:Palladium; D009584:Nitrogen