Theoretical Studies on the Structures and Stabilities of [MAl5]+(M=Si,Ge,Sn,Pb)

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (4): 772.

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Theoretical Studies on the Structures and Stabilities of [MAl₅]⁺(M=Si,Ge,Sn,Pb)

HE Hai-Peng, CUI Zhong-Hua, DING Yi-Hong*

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2009-07-20 Online:2010-04-10 Published:2010-04-10
Contact: DING Yi-Hong. E-mail: yhdd@mail.jlu.edu.cn
Supported by:
国家自然科学基金(批准号: 20103003, 20573046, 20773054)和吉林省杰出青年基金(批准号: 20050103)、新世纪优秀人才支持计划(NCET)和教育部博士点基金(批准号: 20070183028)资助项目.

Abstract

Abstract:

By means of the B3LYP and CCSD(T)(single-point) methods, we investigated the isomeric structures and thermodynamic stabilities of four hexa-atomic systems [MAl₅]⁺(M=Si,Ge,Sn,Pb). The results show that although bearing the same 18-valence electrons as [CAl₅]⁺, all the [MAl₅]⁺(M=Si, Ge, Sn, Pb) systems do not have a planar pentacoordinate M isomer. Instead, the global structure is a C_s-symmetrized butterfly isomer Int1. This can be rationalized that the bulkier central atom M(Si, Ge, Sn, Pb) than C has significantly destructed the stability of the planar pentacoordinate structure of [MAl₅]⁺.

Key words: [MAl5]+(M=Si, Ge, Sn, Pd); Planar pentacoordinate; Isomer; Thermodynamic stability

TrendMD:

HE Hai-Peng, CUI Zhong-Hua, DING Yi-Hong*. Theoretical Studies on the Structures and Stabilities of [MAl₅]⁺(M=Si,Ge,Sn,Pb)[J]. Chem. J. Chinese Universities, 2010, 31(4): 772.

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Theoretical Studies on the Structures and Stabilities of [MAl₅]⁺(M=Si,Ge,Sn,Pb)

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