Abstract
Linear and nonlinear optical (NLO) properties of three ESIPT-rhodol derivatives, spirocyclic and open-forms of 10, 11, and 12 estimated by spectroscopic based mathematical calculations and compared with computed values by using density functional theory (DFT) calculations. The group of global and range-separated hybrid functionals were used for theoretical estimation of NLO properties. Spectroscopic based mathematical calculations were used for estimation of polarizabilty (α), and second-order hyperpolarizability (γ) in series of solvents. Benchmarking strategies were applied to used functionals for investigation of NLO characteristics. BHHLYP and ωB97 functionals performed well in the company of GHs and RSHs functionals to evaluate the NLO characteristics. The resulting NLO characteristics for open 10, 11, and 12 are higher than the consequences observed for close 10, 11, and 12. The computed polarizabilty (α), and second-order hyperpolarizability (γ) follow the trend 10 > 11 > 12, while the first-order hyperpolarizability (β) and molecular hyperpolarizability (µβ) follow the trend 12 > 10 > 11 for both forms. The observed trends in NLO parameters for compounds 10, 11, and 12 are supported by electron correlation analysis.
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