D        3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

Yan-Bo Wu; Yan Duan; Gang Lu; Hai-Gang Lu; Pin Yang; Paul von Ragué Schleyer; Gabriel Merino; Rafael Islas; Zhi-Xiang Wang

doi:10.1039/C2CP41822C

D_3h CN₃Be₃⁺ and CO₃Li₃⁺: viable planar hexacoordinate carbon prototypes†

Yan-Bo Wu,*^a Yan Duan,^a Gang Lu,^b Hai-Gang Lu,^a Pin Yang,^a Paul von Ragué Schleyer,^c Gabriel Merino,^d Rafael Islas^ef and Zhi-Xiang Wang*^b

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* Corresponding authors

^a Institute of Molecular Science, the Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Shanxi University, Taiyuan 030006, People's Republic of China
E-mail: wyb@sxu.edu.cn
Fax: +86 351 701 1022
Tel: +86 351 701 7004

^b College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Sciences, Beijing, People's Republic of China
E-mail: zxwang@gucas.ac.cn
Fax: +86 8825 6093
Tel: +86 8825 6674

^c Center for Computational Chemistry, University of Georgia, Athens, USA

^d Departamento de Física Aplicada, CINVESTAV Unidad Mérida, Km. 6 Antigua Carretera a Progreso, AP 73, Cordemex, Yucatán, México

^e Departamento de Química, División de Ciencias Naturales y Exactas, Universidad de Guanajuato, Noria Alta s/n, Guanajuato, México

^f Institut de Química Computacional and Departamento de Química, Universitat de Girona, Campus Montilivi, Catalonia, Spain

Abstract

Searches for planar hexacoordinate carbon (phC) species comprised of only seven atoms uncovered good CX₃M₃ prototypes, D_3h CN₃Be₃⁺ and CO₃Li₃⁺. The latter is the global minimum. It might also be possible to detect the deep-lying kinetically-viable D_3h CN₃Be₃⁺ local minimum, based on its robustness toward molecular dynamic simulations and its very high isomerization barrier.

This article is part of the themed collection: Predicting new molecules by quantum chemical methods

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Article information

DOI: https://doi.org/10.1039/C2CP41822C
Article type: Communication
Submitted: 31 May 2012
Accepted: 25 Jun 2012
First published: 17 Jul 2012

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Phys. Chem. Chem. Phys., 2012,14, 14760-14763

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D _3h CN₃Be₃⁺ and CO₃Li₃⁺: viable planar hexacoordinate carbon prototypes

Y. Wu, Y. Duan, G. Lu, H. Lu, P. Yang, P. V. R. Schleyer, G. Merino, R. Islas and Z. Wang, Phys. Chem. Chem. Phys., 2012, 14, 14760 DOI: 10.1039/C2CP41822C

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