title: Planar tetracoordinate carbon versus planar tetracoordinate boron: the case of CB4 and its cation.
abstract: In this study, we analyzed CB(4) and its cation, CB(4)(+). Using CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ quantum-chemical calculations, we found that the neutral molecule is in accord with the results of Boldyrev and Wang, having a C(s) global minimum with a planar tricoordinate carbon structure, contradicting previous studies. In contrast, CB(4)(+), which was reported by an early mass spectroscopic study, has a planar tetracoordinate carbon (ptC) atom, demonstrating that a modification of the charge can promote the stabilization of a ptC structure.
authors.affiliation: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
authors.forename: Zhong-hua
authors.initials: ZH
authors.lastname: Cui
authors.forename: Maryel
authors.initials: M
authors.lastname: Contreras
authors.forename: Yi-hong
authors.initials: YH
authors.lastname: Ding
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino