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4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations

Fatemeh Mostaghni


In this study, 4-(4,5-Diphenyl-1H-imidazole-2-yl) phenol is successfully synthesized, and its nonlinear optical properties (NLO) are investigated both experimentally and theoretically. Theoretical investigations have been done by using TD-DFT and B3LYP functional with usual 6-31+G(d,p) basis set. The results of HOMO-LUMO and NBO analysis show the low energy gap, high total dipole moment, and hyperpolarizabilities (β, g) as well as the presence of dipolar excited states with relatively significant dipole-moment changes which are linked to the nonlinearity. The z-scan technique confirmed the NLO properties of title compound. The nonlinear absorption coefficient, refractive index, and third-order susceptibility were found to be 4.044 × 10−1 cmW−1, 2.89 × 10−6 cm2W−1 and 2.2627 × 10−6 esu, respectively. The negative sign of n2 indicated the occurrence of self-defocusing nonlinearity. The results show that the title compound can been used as potential NLO material.


Nonlinearity; Z-scan technique; Hyperpolarizabilities; Triaryl imidazoles

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Copyright (c) 2020 Fatemeh Mostaghni

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