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CB3E2q (q = ±1): A family of “hyparene” analogues with planar pentacoordinate carbon

Abstract

A CB3 moiety extracted from the building units of milestone “hyparenes” (families of species with planar penta-coordinate carbon (ppC)) was found to be a more basic building block, which can be employed to design a family of “hyparene” analogues CB3E2q (q = ±1) also with a ppC. The majority of main group elements can be feasible to serve as the E atom. Despite of the number of valence electrons, the ppC atoms in CB3E2q (q = ±1) species were involved in three delocalized σ orbitals and a delocalized π orbital, so the carbon atom obeys the octet rule. The NICS studies indicated that these ppC structures are σ and π double aromatic. Given that most of them are less favourable in energy than their boron-centered isomers, it is remarkable that global minimum of CB3Mg2– adopts the ppC arrangement. Such ppC structure is also kinetically stable. Compared to previously reported anionic ppC global minima, CB3Mg2– does not contain the hyper toxic beryllium and thus is much more attractive to our experimental colleagues for realizing the ppC species using negative ion photoelectron detachment spectroscopy.

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Publication details

The article was received on 22 Feb 2018, accepted on 06 Apr 2018 and first published on 06 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01193A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    CB3E2q (q = ±1): A family of “hyparene” analogues with planar pentacoordinate carbon

    P. Liu, J. Bian, Q. Wang, F. Huang, D. Li and Y. Wu, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01193A

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