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

2020 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 most
more » ... 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).
doi:10.33945/sami/ecc.2020.1.8 fatcat:tu5q4ud6jjhuph2w2clg4kbtz4