Title of article
DFT Study of Aromatization on Azo-Linked Cyclopentadienides
Author/Authors
Moayeri ، M. Department of Chemistry - Islamic Azad University, Rasht Branch , Nikpassand ، M. Department of Chemistry - Islamic Azad University, Rasht Branch
From page
13
To page
26
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.
Keywords
Cyclopentadienide , DFT , Nucleus independent Chemical shift , Aromaticity
Journal title
Progress in Color, Colorants and Coating (PCCC)
Journal title
Progress in Color, Colorants and Coating (PCCC)
Record number
2513199
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