An experimental and theoretical approach to phosphonodithioato complexes: molecular orbital analysis by hybrid-DFT and EHT calculations on trans-bis[O-alkyl-phenylphosphonodithioato]Ni-II, and vibrational assignments

The synthesis and the full spectroscopic characterization (FT-IR, FT-Raman, P-31 CP MAS NMR) of trans-bis[O-ethyl-phenylphosphonodithioato]Ni-II (3) a re reported. On the basis of hybrid-Density Functional Theory (DFT) calcula tions and Extended Huckel Theory (EHT) calculations, performed on the simpl er trans-bis[O-methyl-phenyl phos phono dithioato]Ni-II (2) model complex, the electronic structures of phosphonodithioato complexes in their ground s tates are fully described, and in particular the vibrational features are d eeply analyzed, allowing an unprecedented insight into the vibrational feat ures of trans-bis-O-methyl-phenylphosphono- and trans-bis(isopropylamidopho sphono)-dithioato complexes of nickel(II), palladium(II), and platinum(II).