title: Benzene analogues of (quasi-)planar M@B(n)H(n) compounds (M = V(-), Cr, Mn+): a theoretical investigation.
abstract: The stability of M@B(n)H(n) (M = V(-), Cr, Mn(+); n = 5-8) is investigated by density functional theory. For n = 6-8, the isomers possess (quasi-)planar local minima showed by geometry optimization at TPSSh/6-311+G** level. All the optimized structures are thermodynamics stable according to the large HOMO-LUMO gap, binding energy, vertical ionization potential, and vertical electron affinity analysis. The peripheral and central atomic radius fit each other best at n = 7 confirmed by the variation of the binding energy values. The availability of d atom orbitals in M for participation in the π-delocalized bonding with the peripheral ring leads to the aromaticity of the (quasi-)planar structures and makes them the benzene analogues. This work establishes firmly the metal-doped borane rings as a new type of aromatic molecule.
authors.affiliation: Department of Chemistry, Anhui University, Hefei, Anhui 230039, People's Republic of China.
authors.forename: Lifen
authors.initials: L
authors.lastname: Li
authors.forename: Chang
authors.initials: C
authors.lastname: Xu
authors.forename: Baokang
authors.initials: B
authors.lastname: Jin
authors.forename: Longjiu
authors.initials: L
authors.lastname: Cheng