Structural Variations and Chemical Bonding in Platinum Complexes of group 14 heavier Tetrylene Homologues (Germylene – Plumbylene)

Abstract

We computationally investigated the structures of Pt(II) complexes containing the heavier homologues of germylene, stannylene, and plumbylene (called heavier tetrylenes) [PtCl₂-{NHE_Me}] (Pt-NHE) with E = Ge – Pb using density functional theory (DFT) calculations at the BP86 level with the various basis sets def2-SVP, def2-TZVPP, and TZ2P+. The bonding situation of complexes was analyzed with charge and energy decomposition analysis methods. The results of bonding analysis showed that NHE_Me ligands exhibit donor-acceptor bonds with the s lone pair electrons of heavier NHE_Me donated into the vacant orbital of the metal fragment and the Pt-E bonds have PtCl₂←NHE_Me strong s-donation. The divalent heavier tetrylenes(II) have some degree of role as the divalent heavier tetrylones(0) character with the ligand can retain the two lone pairs at E atom. Current efforts in experimental laboratories are directed towards the synthesis of tetrylenes Pt(II) complexes from natural products, so the results in this study will provide properties and chemical bonding of complexes investigated for experimental researches.