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The contrast of the second-order nonlinear optical response between the enol (anti and syn) and keto tautomeric equilibrium of 7-Phenyl-7H-benzo[1,2-b;4,5-b’]difuran-2,3,6-trione (PBDT) with donor/acceptor substitution at the para position of phenyl group have been computed involving electron correlation, frequency dispersion, and solvent polarity effects. The Hyper Rayleigh Scattering (HRS) first-hyperpolarisability contrast between the enol and keto forms for PBDT and Nitro-substituted PBDT is 3.5 and 2.8, respectively. However, in NMe 2 -substituted PBDT, a large contrast (12 times) of HRS first hyper-polarisability between enol (anti and syn) and keto form is observed. Present study reveals that electron donor group (–NMe 2 ) in PBDT plays a pivotal role for obtaining very high contrast in the first hyper-polarisability ( βHRS  and  βvec ) values between the enol and keto forms compare to the electron acceptor (–NO 2 ) group substitution at the same position. The solvent effect also plays a significant role in further improving the first hyper-polarisability value and its switching behaviour between the enol and keto forms of NMe 2 -PBDT. NLO switching contrast between the enol and keto forms of donor/acceptor substituted PBDT is also explained using the electronic features including UV-Vis absorption spectra, HOMO–LUMO electron densities, optical energy gaps, charge transfer contribution etc.

molecular physics

Investigation of first hyper-polarisability molecular switches between enol–keto equilibrium of phenyl benzodifurantrione: a DFT-based computational study