Molecular structure, vibrational spectroscopy (FT-IR, Raman), solvent effects, molecular docking and DFT studies of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one
Rui Chen, Qiuyue Li, Kai Xu, Zhiwei Zhang, Tianhua Wang, Jinkang Ma, Yan Xi, Lifeng Cao, Bing Teng, Haitao Wu
Topics & Concepts
ChemistryFukui functionMolecular orbitalDensity functional theoryNatural bond orbitalComputational chemistryBasis setReactivity (psychology)Raman spectroscopyMulliken population analysisMolecular geometryHOMO/LUMOElectron localization functionSolvent effectsMolecular dynamicsPhysical chemistrySolventMoleculeElectronOrganic chemistryOpticsCatalysisMedicineQuantum mechanicsElectrophilePhysicsAlternative medicinePathologySynthesis and biological activitySynthesis and Characterization of Heterocyclic CompoundsNonlinear Optical Materials Research