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Issue 30, 2015
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Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39

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Abstract

Using the newly discovered borospherenes C3 B39 and C2 B39 as molecular devices and based on extensive global-minimum searches and first-principles calculations, we present herein the possibility of the first axially chiral metalloborospherenes C3 Ca@B39+ (1, 1A) and C2 Ca@B39+ (2, 1A), which are the global minimum and the second lowest-lying isomer of CaB39+, respectively. These metalloborospherene species turn out to be charge-transfer complexes Ca2+@B39 in nature, with the Ca centre on the C3 or C2 molecular axis donating one electron to the B39 cage which behaves like a superhalogen. Molecular orbital analyses indicate that C3/C2 Ca2+@B39 possess the universal bonding pattern of σ plus π double delocalization, similar to their C3/C2 B39 parents. Molecular dynamics simulations show that both C3 Ca@B39+ (1) and C2 Ca@B39+ (2) are dynamically stable at 200 K, with the former starting to fluctuate structurally at 300 K and the latter at 400 K, again similar to C3/C2 B39. The infrared and Raman spectra of C3/C2 Ca@B39+ (1/2) are simulated and compared with those of C3/C2 B39 to facilitate their forthcoming experimental characterization.

Graphical abstract: Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39−

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Publication details

The article was received on 02 Jun 2015, accepted on 06 Jul 2015 and first published on 06 Jul 2015


Article type: Communication
DOI: 10.1039/C5CP03178H
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Phys. Chem. Chem. Phys., 2015,17, 19690-19694

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    Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39

    Q. Chen, T. Gao, W. Tian, H. Bai, S. Zhang, H. Li, C. Miao, Y. Mu, H. Lu, H. Zhai and S. Li, Phys. Chem. Chem. Phys., 2015, 17, 19690
    DOI: 10.1039/C5CP03178H

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