Probing chemical bonding and optoelectronic properties of Square-Planar Aluminum, Gallium, and Nickel complexes

Abstract

Complex 1 [(PhI2P2−) AlCl] was widely applied in advanced materials due to its interesting structure. Two Square-planar (SP) complexes 2 [(PhI2P2−) GaCl] and 3 [(PhI2P2−) NiCl] together with SP complex 1 have been investigated by density functional theory. The results indicate that the interaction between M (M=Al, Ga, Ni) and L (PhI2P2−) are not typical true two-electron three-center interactions but a mixture of electronic and covalent. The presence of covalent bond character between M and L is supported by the localized orbital locator, electron localization function and energy decomposition analysis. Further, we also predicted the absorption spectrum of complexes 1–3 by time-dependant density functional theory. The results of absorption spectrum shows a red-shift trend from complexes 1, 2 to 3. Investigation of the bond interaction at the molecular level can benefit the design and preparation of such SP complexes in chemistry and materials science.