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中文摘要：
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.
英文摘要：
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.
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