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, molecular electrostatic potential (MEP) was obtained to study the intramolecular charge transfer (ICT) by introducing electrophilic and nucleophilic sites on the compound surfaces. Absorption UV-Vis spectra were performed experimentally and theoretically to study the electron transitions of the EIPDP. Further, the excitation states were characterized using the hybrid exchange-correlation functional of Coulomb Attenuated Method-Becke, 3-parameter, Lee-Yang-Parr (CAM-B3LYP) with the Integral Equation Formalism Polarizable Continuum Model (IEFPCM) in Dimethyl sulfoxide (DMSO) solvent at the same basis set. The nonlinear optical (NLO) properties were investigated using Z-scan techniques with continuous wave (CW) laser at 630nm. The NLO findings disclosed that the third-order nonlinear optical parameter (χ 3) for the title compound is in the order of 10−6 esu.

Potential of a new pyrene based chalcone as a dye on DSSC solar cell and optical limiting

“…Push-Pull system with -conjugated configuration is a promising structure to achieve significant improvement on power conversion efficiency (PCE). Chalcones, which are composite of aromatic rings connected by a three-carbon chain ( -unsaturated IOP Publishing doi:10.1088/1755-1315/1281/1/012030 2 ketones), belong to a -conjugated push-pull configuration structure which has fascinated the growing scientific community attention due to their potential applications in optoelectronic devices [9][10][11][12]. The push-pull configuration of -conjugated system is promising structure to enhance intramolecular charge transfer (ICT).…”