DFT Molecular Simulation for Design and Effect of Core Bridging Acceptors (BA) on NLO Response: First Theoretical Framework to Enhance Nonlinearity Through BA

Abstract: The effect of nature of carbazole like groups on polarizability and hyperpolarizability of organic dyes has been investigated in this article. Quantum chemical methodologies are used to compute the electronic structures, UV–visible absorption spectra and non-linear optical response. The computed results indicate that the polarizability, oscillator strength, light harvesting efficiency and hyperpolarizability of isoindigo bridging acceptor (BA4) is greater than that of phthalimide bridging acceptor (BA1). The simulated absorption spectra show that the wavelength of dye with BA4 group is red-shifted as compared to that of dye with BA1 group. These results indicate that the BA4 group can effectively improve the non-linear optical response. These theoretical frameworks might be useful to design other organic dyes as these are the first quantum mechanical models to enhance nonlinearity through BA. Graphical Abstract: Quantum mechanical design based on ACorAA combination to enhance NLO response.[Figure not available: see fulltext.].