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Title: Benzene analogues of (quasi-)planar M@B{sub n}H{sub n} compounds (M = V{sup −}, Cr, Mn{sup +}): A theoretical investigation

The stability of M@B{sub n}H{sub n} (M = V{sup −}, Cr, Mn{sup +}; 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{sup **} 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:
; ; ;  [1]
  1. Department of Chemistry, Anhui University, Hefei, Anhui 230039 (China)
Publication Date:
OSTI Identifier:
22251543
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 17; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BENZENE; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ISOMERS; OPTIMIZATION; STABILITY; THERMODYNAMICS