五原子平面四配位碳分子[CAl_3X]和[CAl_3X]^-(X=Sn,Pb)的理论研究  

Theoretical Studies on the Penta-atomic Planar Coordinate Carbon Molecules [CAl_3X] and [CAl_3X]^-(X=Sn,Pb)

作　　者：贺海鹏[1] 丁益宏[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《化学学报》2010年第1期13-18,共6页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos.20103003;20573046;20773054);吉林省杰出青年基金(No.20050103);新世纪优秀人才支持计划(NCET);教育部博士点基金(No.20070183028)资助项目

摘　　要：在B3LYP计算水平下,使用混合基组6-311+G(d)&LANl2dz首次对含Sn,Pb的五原子平面四配位碳分子[CAl3X]和[CAl3X]-(X=Sn,Pb)两个体系(分别具有17和18价电子)的异构体结构及能量进行了量子化学计算研究,并与文献已经报道的[CAl3X]和[CAl3X]-(X=Si,Ge)作了比较.结果表明,具有平面四配位碳结构的异构体int1是能量的全局最小点.相对于17e的[CAl3X]体系来说,在得到一个电子以后形成18e的[CAl3X]-int1异构体在热力学上变得更稳定.本项研究将进一步丰富五原子平面四配位碳化学.The isomeric structures and energetics of two Sn,Pb-containing penta-atomic planar tetracoordinate carbon molecules [CAl3X] and [CAl3X]-（X=Sn,Pb） （with 17 and 18 valence electrons,respectively） were studied by using the B3LYP method combined with the mixed basis set 6-311 ＋ G（d）LANl2dz for the first time.The results were compared with the previously reported [CAl3X] and [CAl3X]-（X=Si,Ge）.It was shown that the isomer int1 with the planar tetracoordinate carbon structure was the global minimum point.Relative to the 17e system [CAl3X],achieving an additional electron to form the 18e system [CAl3X] int1 becomes thermodynamically more stable.The present work would enrich the penta-atomic planar tetracoordinate carbon chemistry.

关 键 词：[CAl3X] [CAl3X]- 五原子平面四配位碳 异构体 热力学稳定性 

分 类 号：O641.4[理学—物理化学]