Molecular structure, vibrational, optical and second order polarizabilities of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone chalcone derivative: a quantum computational approach

In this report, geometrical optimization, spectroscopic analysis, photophysical and nonlinear optical studies of (E)-1-(2′,4′-Dihydroxy-phenyl)-3-(2,3-dimethoxyphenyl)-propenone (2,3,4 DHMP) were investigated by utilizing DFT/B3LYP, DFT/CAM-B3LYP, DFT/LC-BLYP, DFT/PBE1PBE, DFT/WB97XD, DFT/TPSS and DFT/M06-2X at 6-31++G** basis set and obtained outcomes are compared. The geometrical parameters are in close covenant with experimental (An excellent concurrence between geometrical parameters and the experimental results was observed). The detailed FT-IR and FT-Raman spectroscopic analyses is carried out. TD-DFT is used to analyze UV–visible spectrum at dissimilar methods and the value of λ_abs is observed at ~ 400 nm. Molecular orbitals and electrostatic potential were calculated and discussed. Second-order polarizability was computed which is ~ 21 times larger compared to urea. High value of polarizability makes current compound as a good applicant for NLO applications.