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Tubular-to-cage-like structural transition in metal-centered boron clusters at the smallest endohedral metalloborospherene Ta@B22−

Abstract

Inspired by recent discovery of the metal-centered tubular molecular rotor Cs B2-Ta@B18− with the record coordination number of CN = 20 and based upon extensive first-principles theory calculations, we present herein the possibility of the largest tubular molecular rotors Cs B3-Ta@B18 (1) and C3v B4-Ta@B18+ (2) and smallest axially chiral endohedral metalloborospherenes D2 Ta@B22− (3 and 3´), unveiling a tubular-to-cage-like structural transition in metal-centered boron clusters via effective spherical coordination interactions at Ta@B22 with CN = 22. The highly stable Ta@B22− (3), which as an elegant superatom features two equivalent corner-sharing B10 boron double chains interconnected by two B2 units with four equivalent B7 heptagons evenly distributed on the cage surface, possesses the 18-electron configuration with a bonding pattern of σ + π double delocalization and follows the 2(n + 1)2 electron counting rule for spherical aromaticity (n = 2). Its calculated adiabatic detachment energy of ADE = 3.88 eV represents the electron affinity of the cage-like neutral D2 Ta@B22 which can be viewed as a superhalogen. The infrared, Raman, VCD, and UV-vis spectra of the concerned species are computationally simulated to facilitate their spectral characterizations.

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Publication details

The article was received on 31 Jul 2017, accepted on 12 Sep 2017 and first published on 12 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP05179D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Tubular-to-cage-like structural transition in metal-centered boron clusters at the smallest endohedral metalloborospherene Ta@B22−

    S. Li, H. Li, H. Liu, X. Tian, W. Zan, Y. Mu, H. Lu, J. Li and Y. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05179D

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