Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds.

ABSTRACT: In the present work, a theoretical study was carried out to study the molecular structure, harmonic vibrational frequencies, normal force field calculations, and Raman scattering activities for fluorene π-conjugation spacer containing azo-based dye named trans- and cis-bis(9H-fluoren-2-yl)diazene (AzoFL) at density functional theory using B3LYP (Becke-3-Lee-Yang-Parr) functional and 6-31+G(d,p) basis set. The theoretical calculations have also been performed with fluorene and the trans- and cis-isomers of diazene, difluorodiazene by the same method DFT-B3LYP/6-31+G(d,p) and basis set. The present DFT calculation shows that the trans-AzoFL is more stable than the cis-AzoFL by 16.33 kcal/mol. We also report the results of new assignments of vibrational freq

SUBMITTER: Khayer K 

PROVIDER: S-EPMC7066559 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature