| 五原子平面四配位碳分子[CAl_3X]和[CAl_3X]~-(X=Sn,Pb)的理论研究 |
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| 引用本文： | 贺海鹏,丁益宏.五原子平面四配位碳分子[CAl_3X]和[CAl_3X]~-(X=Sn,Pb)的理论研究[J].化学学报,2010,68(1):13-18. |
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| 作者姓名： | 贺海鹏 丁益宏 |
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| 作者单位： | 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 |
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| 基金项目： | 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 |
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| 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.
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| 关 键 词： | [CAl3X] [CAl3X]－ 五原子平面四配位碳 异构体 热力学稳定性 |
| 收稿时间： | 2009-05-04 |
| 修稿时间： | 2009-07-14 |
Theoretical Studies on the Penta-atomic Planar Coordinate Carbon Molecules [Cal_3X] and [Cal_3X]~- (X=Sn, Pb) |
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| He,Haipeng,Ding,Yihong.Theoretical Studies on the Penta-atomic Planar Coordinate Carbon Molecules [Cal_3X] and [Cal_3X]~- (X=Sn, Pb)[J].Acta Chimica Sinica,2010,68(1):13-18. |
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| Authors: | He Haipeng Ding Yihong |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry;Institute of Theoretical Chemistry;Jilin University;Changchun 130023 |
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| Abstract: | 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... |
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| Keywords: | [CAl3X] [CAl3X]- penta-atomic planar tetracoordinate carbon isomer thermodynamic stability |
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