摘要
An ab initio theoretical investigation has been performed on planar or quasi-planar octa-and ennea-coordinate Al and Ga centered in X@B8- and X@B9 (X=Al, Ga). These high symmetry molecular wheels all turned out to be true minima of the systems and σ+π double aromatic in nature, similar to the previously characterized D8h B@B8- both electronically and geometrically. Adiabatic and vertical detachment energies of the anions and the ionization potentials of the neutrals have been calculated to aid their eventual experimental identification.
An ab initio theoretical investigation has been performed on planar or quasi-planar octa- and ennea-coordinate Al and Ga centered in X@B8 ? and X@B9 (X=Al, Ga). These high symmetry molecular wheels all turned out to be true minima of the systems and σ+π double aromatic in nature, similar to the previously characterized D8h B@B8 ? both electronically and geometrically. Adiabatic and vertical detachment energies of the anions and the ionization potentials of the neutrals have been calculated to aid their eventual experimental identification.
基金
Supported by the National Natural Science Foundation of China (Grant No. 20573088)
Shanxi Natural Science Foundation (Grant No.2006011024)
