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• W3007319066 endingPage "4531" @default.
• W3007319066 startingPage "4507" @default.
• W3007319066 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 frequencies obtained on the basis of the present calculations. Time-dependent DFT (TD-DFT) and ZIndo calculations have been performed to study the UV–vis absorption behavior and frontier molecular orbitals for the above-mentioned compounds. The UV–vis spectrum from TD-DFT calculation shows the π–π* transition bands at λmax 423.53 nm (εmax 6.0 × 104 M–1 cm–1) and at λmax 359.45 nm (εmax 1.7 × 104 M–1 cm–1), respectively, for trans- and cis-AzoFL. Compared to parent trans-diazene (λmax 178.97 nm), a significant variation to longer wavelength (∼245 nm) is observed due to the incorporation of the fluorene (FL) ring into the −N═N– backbone. The co-planarity of the two FL rings with the longer N═N bond length compared to the unsubstituted parent diazene indicates the effective red shift due to the extended π-conjugation in trans-AzoFL. The nonplanarity of cis-AzoFL (48.1° tilted about the C–N bond relative to the planar N═N–C bond) reflects its ∼64 nm blue shift compared to that of trans-counterpart." @default.
• W3007319066 created "2020-03-06" @default.
• W3007319066 creator A5005356332 @default.
• W3007319066 creator A5036818466 @default.
• W3007319066 date "2020-02-27" @default.
• W3007319066 modified "2023-10-15" @default.
• W3007319066 title "Density Functional Theory Calculation on the Structural, Electronic, and Optical Properties of Fluorene-Based Azo Compounds" @default.
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