The gallium–gallium triple bond in a realistic model. A density functional theory study of Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2]

Density functional theory is employed to study the model molecule Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2] as a means to address the question of Ga–Ga triple bond formation in the recently reported gallyne, Na2[{(i-Pr3C6H2)2C6H3}GaGa{C6H3(i-Pr3C6H2)2}]. The structure is fully optimized with the B3LYP method utilizing a substantial basis set of 836 contracted Gaussian functions. Natural bond order analysis and a NLMO/NPA bond order of 2.79 for Na2[(C6H5)2C6H3GaGaC6H3(C6H5)2] are in support of a weak Ga–Ga triple bond in the model compound and in the gallyne.