DFT Study of Aromatization on Azo-Linked Cyclopentadienides

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Moayeri M.; Nikpassand M.

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Journal Paper

Paper Information

Journal: PROGRESS IN COLOR, COLORANTS AND COATINGS Year:2021 | Volume:14 | Issue:1 Page(s): 13-26

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Title

DFT Study of Aromatization on Azo-Linked Cyclopentadienides

Author(s)

Moayeri M. | Nikpassand M. | Issue Writer Certificate

Keywords

Cyclopentadienide

DFT

Nucleus independent Chemical shift

Aromaticity

Abstract

The 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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