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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (01): 13-18. 上一篇    下一篇

研究论文

五原子平面四配位碳分子[CAl3X]和[CAl3X]－ (X＝Sn, Pb)的理论研究

贺海鹏，丁益宏   

  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)
  • 投稿日期:2009-05-04 修回日期:2009-07-14 发布日期:2009-08-11
  • 通讯作者: 丁益宏 E-mail:yhdd@mail.jlu.edu.cn

Theoretical Studies on the Penta-atomic Planar Coordinate Carbon Molecules [CAl3X] and [CAl3X]－ (X＝Sn, Pb)

He Haipeng, Ding Yihong   

  1. (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023)
  • Received:2009-05-04 Revised:2009-07-14 Published:2009-08-11

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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.

关键词: [CAl3X], [CAl3X]－, 五原子平面四配位碳, 异构体, 热力学稳定性

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.

Key words: [CAl3X], [CAl3X]－, penta-atomic planar tetracoordinate carbon, isomer, thermodynamic stability

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