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Issue 39, 2017
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Structural transition in metal-centered boron clusters: from tubular molecular rotors Ta@B21 and Ta@B22+ to cage-like endohedral metalloborospherene Ta@B22

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Abstract

Inspired by the recent discovery of the metal-centered tubular molecular rotor Cs B2-Ta@B18 with the record coordination number of CN = 20 and based on 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 at Ta@B22via effective spherical coordination interactions. The highly stable Ta@B22 (3) as an elegant superatom, which 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, conforms to 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.

Graphical abstract: Structural transition in metal-centered boron clusters: from tubular molecular rotors Ta@B21 and Ta@B22+ to cage-like endohedral metalloborospherene Ta@B22−

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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., 2017,19, 27025-27030
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    Structural transition in metal-centered boron clusters: from tubular molecular rotors Ta@B21 and Ta@B22+ to cage-like endohedral metalloborospherene Ta@B22

    H. Li, H. Liu, X. Tian, W. Zan, Y. Mu, H. Lu, J. Li, Y. Wang and S. Li, Phys. Chem. Chem. Phys., 2017, 19, 27025
    DOI: 10.1039/C7CP05179D

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