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

Complex 1 [( Ph I 2 P 2− ) AlCl] was widely applied in advanced materials due to its interesting structure. Two Square-planar (SP) complexes 2 [( Ph I 2 P 2− ) GaCl] and 3 [( Ph I 2 P 2− ) 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 ( Ph I 2 P 2− ) 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. [ABSTRACT FROM AUTHOR]