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Nature of the Ga-Ga bonding in Na_2[Arx~*GaGaArx~*](Arx~*=C_6H_3 -2,6-(C_6H_5)_2):Electron localization function analysis
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作者 SUN Jie MENG LingPeng +2 位作者 ZHENG ShiJun SUN Zheng LI XiaoYan 《Science China Chemistry》 SCIE EI CAS 2012年第7期1370-1376,共7页
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
关键词 Ga-Ga bonding electron localization function hydrogen bridged bond
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