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CSi2Ga2: a neutral planar tetracoordinate carbon (ptC) building block

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Abstract

Ever being a large curiosity, the “anti-van’t Hoff/Le Bel” realm that is associated with tetracoordinate or hypercoordinate planar centers has made rapid progress. In particular, it has been disclosed that silicon and gallium can be embedded in various planar species. However, to our best knowledge, assembly of silicon— and gallium-embedded planar units has never been reported, though such assembled species might be used as potential nanoscale devices. Here we report the first attempt on how to design assembled molecular compounds featuring silicon— and gallium-embedded planar tetracoordinate carbon (ptC) units. Taking the special silicon- and gallium-embedded ptC unit CSi2Ga2 as an example, we performed density functional calculations on a series of model compounds [DM(CSi2Ga2)]q+ as well as the saturated compounds (Cl−)q[CpM(CSi2Ga2)]q+ (D = CSi2Ga2, Cp−(C5H5 −); M = Li, Na, K, Be, Mg, Ca) and the more extended sandwich-like species. For the six metals, CSi2Ga2 can only be assembled in the “hetero-decked sandwich” scheme (e.g., [CpM(CSi2Ga2)]q+) so as to avoid cluster fusion. Interestingly, among all the designed sandwich species, CSi2Ga2 generally prefers to interact with the partner deck at the corner (Ga atoms) or face (CSi2Ga2 planes) sites. Such interaction types serve as an interesting growth pattern that might be applicable to the assembly of Si- and Ga-embedded ptC unit CSi2Ga2 into highly extended sandwich-like complexes. Our results for the first time showed that the Si- and Ga-embedded ptC unit CSi2Ga can act as a new type of building block. The present results are expected to enrich planar tetracoordinate carbon chemistry and metallocenes.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (No. 20103003, 20573046, 20773054), Doctor Foundation by the Ministry of Education (20070183028), Excellent Young Teacher Foundation of Ministry of Education of China, Excellent Young People Foundation of Jilin Province (20050103), and Program for New Century Excellent Talents in University (NCET).

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  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China

    Li-ming Yang, Xiao-ping Li, Yi-hong Ding & Chia-chung Sun

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  1. Li-ming Yang
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Correspondence to Yi-hong Ding.

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Yang, Lm., Li, Xp., Ding, Yh. et al. CSi2Ga2: a neutral planar tetracoordinate carbon (ptC) building block. J Mol Model 15, 97–104 (2009). https://doi.org/10.1007/s00894-008-0362-4

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