Deciphering naphthofluorescein derivative for NLO applications: Synthesis, characterization and DFT assessment

In this study, a new naphthofluorescein derivative was synthesized, characterized through 1 H-NMR, LC-MS and FT-IR. Density Functional Theory (DFT) based computations were used to investigate its electronic, and NLO properties. Theoretically obtained FT-IR and UV-vis spectra showed close similarity with the experimental findings. Static NLO parameters were found to be higher than standard reference urea molecule. Dynamic NLO responses were calculated at four different wavelengths and higher β HRS -value was found at 514 nm (97.74 × 10 −30 esu). The NLO-response was found to be predominantly from the octupolar part. β HRS values in solvents are much higher than in the gas phase.