6533b830fe1ef96bd129668a
RESEARCH PRODUCT
Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
Muhamad Fikri ZainiIbrahim Abdul RazakSuhana ArshadMohamad Zahid Anissubject
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 theorydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-11-26 | Acta Crystallographica Section E Crystallographic Communications |