Title of article :
A computational investigation on the stability and properties of the various isomers of B7- anion
Author/Authors :
Hajhoseinzadeh ، Karim Department of chemistry - Faculty of science - Islamic Azad University, Arak Branch , Ghiasi ، Reza Department of Chemistry - Faculty of science - Islamic Azad university, East Tehran branch , Marjani ، Azam Department of chemistry - Faculty of science - Islamic Azad University, Arak Branch
Abstract :
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.
Keywords :
B7 , anion , Nucleus independent chemical shift (NICS) , quantum theory of atoms in molecules (QTAIM) , natural bond analysis (NBO)
Journal title :
Eurasian Chemical Communications
Journal title :
Eurasian Chemical Communications
