Issue 41, 2018

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

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?

Supplementary files

Article information

Article type
Paper
Submitted
27 Jul 2018
Accepted
08 Oct 2018
First published
09 Oct 2018

Phys. Chem. Chem. Phys., 2018,20, 26266-26272

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, 20, 26266 DOI: 10.1039/C8CP04774J

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