DFT Study of Aromatization on Azo-Linked Cyclopentadienides

Document Type : Original Article

Authors

Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran.

Abstract

he aromatic behavior of the azo-linked cyclopentadienide derivatives have been revealed in various natural compounds. In Tthis research, density functional theory (DFT) calculations at the B3LYP level are used to optimize the geometry of the compounds. In addition, we were interested in the evaluation of the aromaticity of the selected compounds using nucleus independent chemical shifts NICS (0), NICS (0.5), NICS (1), NICS (1.5) and NICS (2), bond lengths and bond angles.

Keywords

References

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Progress in Color, Colorants and Coatings
Volume 14, Issue 1
February 2021
Pages 13-26

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