Ultrasound Assisted Synthesis, Molecular Structure,UV-Visible Assignments, MEP and Mulliken Charges Study of (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl) prop-2-en-1-one: Experimental and DFT Correlational

Present investigation deals with the synthesis and density functional theory study (DFT) of a chalcone derivative; (E)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CPMPP). The CPMPP has been carried out by reaction 4-methoxyacetophenone 4-chlorobenzalehyde in ethanol at 30 ℃ under ultrasound irradiation. structure synthesized is affirmed on basis FT-IT, 1H NMR 13C NMR. geometry optimized using method B3LYP/6-31G(d,p) set. geometrical parameters like bond length angles have computed. absorption energies, oscillator strength, electronic transitions derived TD-DFT level for B3LYP/6-31G(d p) geometries. effect polarity energies discussed computing UV-visible results dichloromethane (DCM). Since theoretically obtained wavenumbers are typically higher than experimental wavenumbers, computed were scaled scaling factor, vibrational assignments made comparing to theoretical wavenumbers. Quantum chemical determined examined. Molecular electrostatic potential (MEP) surface plot analysis same theory. Mulliken atomic charge also present study.