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Eurasian Chemical Communications
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 mostdoi:10.33945/sami/ecc.2020.1.8 fatcat:tu5q4ud6jjhuph2w2clg4kbtz4