Issue 17, 2016

Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

Abstract

Based on extensive global-minimum searches and first-principles electronic structure calculations, we present the viability of an endohedral metalloborospherene Cs Ca@B38 (1) which contains a Cs B382− (2) dianion composed of interwoven boron double chains with a σ + π double delocalization bonding pattern, extending the Bnq (q = n − 40) borospherene family from n = 39–42 to n = 38. Transition metal endohedral complexes Cs M@B38 (M = Sc, Y, Ti) (3, 5, 7) based on Cs B382− (2) are also predicted.

Graphical abstract: Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

Supplementary files

Article information

Article type
Communication
Submitted
13 oct. 2015
Accepted
14 dic. 2015
First published
21 dic. 2015

Phys. Chem. Chem. Phys., 2016,18, 11610-11615

Author version available

Endohedral Ca@B38: stabilization of a B382− borospherene dianion by metal encapsulation

Q. Chen, H. Li, C. Miao, Y. Wang, H. Lu, Y. Mu, G. Ren, H. Zhai and S. Li, Phys. Chem. Chem. Phys., 2016, 18, 11610 DOI: 10.1039/C5CP06169E

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