Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule

Ghiasi, Reza; Hakimiounb, Amir Hossein

Document Type : Original Research Article

Authors

¹ 1Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran

² Young Researchers and Elites club, North Tehran Branch, Islamic Azad University, Tehran, Iran

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.

Graphical Abstract

Keywords

Main Subjects

Inorganic chemistry

References

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Iranian chemical communication

Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule

References

References

Volume 5, Issue 1, pp. 1-120, Serial No. 14
January 2017
Pages 67-78

Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule

References

References

Volume 5, Issue 1, pp. 1-120, Serial No. 14January 2017Pages 67-78

Volume 5, Issue 1, pp. 1-120, Serial No. 14
January 2017
Pages 67-78