Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule
Journal Title: Iranian Chemical Communication - Year 2017, Vol 5, Issue 1
Abstract
Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum model (PCM). Quantum theory of atoms in molecules (QTAIM) was used for analysis of Co-B and BB bonds.Geometry optimization was performed using Perdew, Burke and Ernzerhof exchange functional and the gradient-corrected correlation functional of Perdew, Burke and Ernzerhof (PBEPBE) , and frequency calculation is done to confirm the status of the potential energy minimum.
Authors and Affiliations
Reza Ghiasi, Amir Hossein Hakimiounb
Keywords
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