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
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)
