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

Content Provider	Springer Nature Link
Author	Yang, Li ming Li, Xiao ping Ding, Yi hong Sun, Chia chung
Copyright Year	2008
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.
Starting Page	97
Ending Page	104
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	15
Issue Number	1
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2008-11-05
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cluster-assembled compounds CSi2Ga2 Hetero-decked sandwich scheme Planar tetracoordinate carbon Sandwich-type compounds Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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