An Experimental and Computational Investigations on the Linear and Nonlinear Optical Characteristics of Novel Chalcone (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(1, 5a1-dihydro pyren-1-yl)prop-2-en-1-one

Abstract A novel chalcone based pyrene (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(1,5a1-dihydropyren-1-yl)prop-2-en-1-one ( EIPDP ) has been successfully synthesized by Claisen-Schmidt condensation reaction. The molecular structure was optimized using density functional theory (DFT) at B3LYP/ 6-311++G(d,p) basis set. In addition, electrostatic potential (MEP) obtained to study the intramolecular charge transfer (ICT) introducing electrophilic and nucleophilic sites on compound surfaces. Absorption UV-Vis spectra were performed experimentally theoretically electron transitions of . Further, excitation states characterized hybrid exchange-correlation Coulomb Attenuated Method-Becke, 3-parameter, Lee-Yang-Parr (CAM-B3LYP) with Integral Equation Formalism Polarizable Continuum Model (IEFPCM) in Dimethyl sulfoxide (DMSO) solvent same nonlinear optical (NLO) properties investigated Z-scan techniques continuous wave (CW) laser 630nm. NLO findings disclosed that third-order parameter χ 3 for title is order 10 −6 esu.