Study of electronic structure, optoelectronics, linear and nonlinear optical properties and chemical descriptors of dibromodinitrofluorescein isomers in gasphase and solvent media using abinitio and DFT methods

Abstract

In this work, we have studied the electronic structure, optoelectronics, linear and nonlinear optical properties of dibromodinitrofluorescein isomers in the gas phase and some solvents media using RHF and B3LYP levels of theory with a cc-pVDZ basis set. Our results suggest that solvent media have an effect on certain properties while some are unaffected. We have also determined the energy band gap and some other parameters like ionization potential, electron affinity, and molar refractivity. Finally, we have calculated the reactivity descriptors through some parameters including chemical hardness (η), chemical potential(μ), electrophilicity index(ω), softness (ϑ), electronegativity (EN), Fermi energy (EF), Electro accepting power (ω+), electron-donating power (ω−) and net electrophilicity Δω±, the reflectivity (R), optical frequencyωop, Max of Electron charge (ΔEMAX), Energy change (ΔE) and total Energy minimum(ΔEMIN) of the compounds. Due to the large ⟨α⟩, β, γ, E, P, χ, Ɛ, n, and D of these molecules, we think that these molecules have potential applications in the field of optoelectronics, such as optical communication, optical computing, optical switching, and dynamic image processing.