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CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

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Abstract

As a perpetual chemical curiosity, planar tetracoordinate carbon (ptC) that violates the traditional tetrahedral carbon (thC) has made enormous achievements. In particular, the 18-valence-electron (18ve) counting rule has been found to be very effective in predicting ptC structures, as in CX42− (X = Al/Ga/In/Tl). By contrast, the corresponding neutral CX4 with 16ve each takes the thC form like methane. Herein, we report a mono-substituted neutral 16ve-CAl3X (X = Al/Ga/In/Tl). Our theoretical results showed that the competition between thC and ptC can be well tuned upon variation of X, and for X = In and Tl, the ptC structure becomes isoenergetic to and even more stable than thC, respectively. Thus, a low-lying ptC can be achieved in the 16ve-CAl3X set without acquiring additional electrons. This unintuitive result can be ascribed to the increased energetic preference of the ionic sub-structure [CAl3]X+ from X = Al to Tl. We thus predict the first penta-atomic ptC species with 16ve, and the ionic strategy presented in this work is expected to promote novel designs of ptC molecules.

Graphical abstract: CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

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Publication details

The article was received on 27 Jul 2018, accepted on 08 Oct 2018 and first published on 09 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP04774J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

    H. Zheng, S. Yu, T. Hu, J. Xu and Y. Ding, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04774J

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