Search results for "halogen chalcone"

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Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one

2018

The title halogenated organic chalcone was prepared by a Claisen–Schmidt condensation reaction. A Hirshfeld surface analysis was carried out to reveal the percentage contributions of the inter­molecular inter­actions. A theoretical study was performed using the density functional theory (DFT) at B3LYP with the 6–311 G++(d,p) basis set level to compare with the experimental results of the X-ray analysis and UV–vis absorption analysis in term of the geometrical parameters, HOMO-LUMO energy gap and charge distributions.

crystal structureCrystal structure010402 general chemistry010403 inorganic & nuclear chemistryDFT01 natural sciencesResearch Communicationslcsh:ChemistryCrystalHOMO–LUMOmolecular electrostatic potentialNucleophileGeneral Materials ScienceHOMO/LUMOBasis setmol­ecular electrostatic potentialUV–visHydrogen bondChemistryHirshfeld surfaceGeneral ChemistryCondensed Matter Physics0104 chemical sciencesCrystallographylcsh:QD1-999Electrophilehalogen chalconeDensity functional theoryActa Crystallographica Section E Crystallographic Communications
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