The nature of the Ga-Ga bonding in Na2[Arx＊GaGaArx＊] （Arx＊ = C6H3-2,6-（C6Hs）2） has been investigated and compared with that of in Hz[Arx＊GaGaArx＊] using electron localization function （ELF） and orbital anal...The nature of the Ga-Ga bonding in Na2[Arx＊GaGaArx＊] （Arx＊ = C6H3-2,6-（C6Hs）2） has been investigated and compared with that of in Hz[Arx＊GaGaArx＊] using electron localization function （ELF） and orbital analysis. The calculation results show that in Na2[Arx＊GaGaArx＊], the Ga-Ga interaction is a non-classical triple bond, the heart of Na2[Arx＊GaGaArx＊] is the Ga2Na2 cluster rather than a simple Ga-Ga bond, and the contribution of the sodium atoms to the short Ga-Ga bond length is considerable. As the two sodium atoms are substituted by two hydrogen atoms, the Ga-Ga bond is replaced by two 3-center, 2-electron （3c-2e） Ga-H-Ga covalent bridged bonding.展开更多
基金supported by the National Natural Science Foundation of China (20973053, 21073051, 21102033, 21171047)the Natural Science Foundation of Hebei Province (B2010000371,B2011205058,B2010000368)the Education Department Foundation of Hebei Province (ZD2010126)
文摘The nature of the Ga-Ga bonding in Na2[Arx＊GaGaArx＊] （Arx＊ = C6H3-2,6-（C6Hs）2） has been investigated and compared with that of in Hz[Arx＊GaGaArx＊] using electron localization function （ELF） and orbital analysis. The calculation results show that in Na2[Arx＊GaGaArx＊], the Ga-Ga interaction is a non-classical triple bond, the heart of Na2[Arx＊GaGaArx＊] is the Ga2Na2 cluster rather than a simple Ga-Ga bond, and the contribution of the sodium atoms to the short Ga-Ga bond length is considerable. As the two sodium atoms are substituted by two hydrogen atoms, the Ga-Ga bond is replaced by two 3-center, 2-electron （3c-2e） Ga-H-Ga covalent bridged bonding.
