DFT Study of Aromatization on Azo-Linked Cyclopentadienides

Authors

  • M. Moayeri Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran.
  • M. Nikpassand 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.

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Journal title

volume 14  issue 1

pages  13- 26

publication date 2021-02-01

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