DFT Study of Aromatization on Azo-Linked Cyclopentadienides
نویسندگان
1 Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran.
2 Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran.
doi
10.30509/pccc.2021.81672چکیده
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.
