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

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Phys. Chem. Chem. Phys., 2015, 17,19690-19694
DOI: 10.1039/C5CP03178H, Communication
Qiang Chen, Ting Gao, Wen-Juan Tian, Hui Bai, Su-Yan Zhang, Hai-Ru Li, Chang-Qing Miao, Yue-Wen Mu, Hai-Gang Lu, Hua-Jin Zhai, Si-Dian Li
Axially chiral endohedral metalloborospherenes C3/C2 Ca@B39+ predicted via first-principles calculations are charge-transfer complexes in nature with the universal bonding pattern of [sigma] plus [small pi] double delocalization.
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