First-principles calculations study of electronic structure, optoelectronic, vibrational analysis, linear and nonlinear optical properties of 4,5-dibromo-2,7 dinitrofluorescien

Theoretetical inverstigation on 4,5-dibromo-2,7 dinitrofluorescien at the RHF level and different DFT with the cc-pVDZ basis set with the help of Gaussian 09 suit of program software. We have firstly modeled and optimized the geometry of the structure and further, we have computed the frequencies' analysis to understand the thermodynamic, optoelectronic, linear and nonlinear optical properties. As far as this analysis is concerned, we have also been able to come out successful with a well calculated chemical reactivity and stability of the molecule through frontier molecular orbitals defined by the higher occupied and lower unoccupied molecular orbitals (EHOMO and ELUMO). Our results insinuate that this molecule has a potential application in linear and nonlinear optical materials, and optoelectronic devices due to his large hyperpolarizability and can be a promising compound for optical limiting applications. Presently, no experimental and theoretical values in literature were determined for the above properties are available, we are hopeful that our final results will provide important information for further studies of this compound in NLO materials and optoelectronic devices.