Dicoordinate copper(I) chalcogenides – Structure and bonding

Structure and bonding of H3PCuESiH3 and CuESiH3 complexes (E = O, S, Se) has been investigated using BP86 density functional (DF) calculations. Linear (∠(Cu–E–Si) = 180°) and bent (∠(Cu–E–Si) < 180°) coordination geometries have been considered. A detailed bond analysis reveals that Pauli repulsion represents the dominant interaction that characterizes the Cu–E bond. A reduction in Pauli repulsion is the major factor that favors a bent arrangement. An electron density analysis based on the localized orbital locator (LOL) further suggests that bending increases the covalency of the Cu–E bond.

Bond analyses indicate that Pauli repulsion represents the dominant interaction that characterizes the Cu–E bond, E = O, S, Se, of the title compounds. The localized orbital locator (LOL) further suggests that bending increases the covalency of the Cu–E bond.Figure optionsDownload as PowerPoint slide