In the present study, the stability of seven and six-membered isomers of B7  anion were considered in the triplet and singlet states at the M062X/6-311+G(d,p) level of the theory. The frontier orbital energy and HOMO-LUMO gaps of these isomers were calculated. A vibrational analysis performed at each stationary point was confirmed as a minimum energy. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were employed for illustration of the B-B bonds in the most stable isomer of B7anion. Aromaticity of this structure was studied in terms of the calculated nucleus independent chemical shift (NICS) values. Keywords: B7anion; photoelectron sepectrum (PES); nucleus independent chemical shift (NICS); quantum theory of atoms in molecules (QTAIM); natural bond analysis (NBO).

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