Web of Science (Emerging Sources Citation Index), ISC

Document Type : Original Research Article


1 Department of chemistry, Faculty of science, Arak Branch, Islamic Azad University, Arak, Iran

2 Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran



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 B7- anion. Aromaticity of this structure was studied in terms of the calculated nucleus independent chemical shift (NICS) values.

Graphical Abstract

A computational investigation on the stability and properties of the various isomers of [B7]- anion


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