Search results for "molecular electrostatic potential"

showing 2 items of 2 documents

α-d-Glucopyranose Adsorption on a Pd30 Cluster Supported on Boron Nitride Nanotube

2016

Boron nitride nanotube (BNNT) as an innovative support for carbohydrate transformation processes was evaluated, using density functional theory. The α-d-glucopyranose adsorption on a Pd30 cluster, supported on BNNT, was used to check both the local activity of topologically different metallic sites and the effects of the proximity of the BNNT surface to the same metallic sites. Detailed geometrical and electronic analyses performed on Pd30/BNNT and α-d-glucopyranose/Pd30/BNNT systems were discussed. It was observed that the deposition of the Pd30 cluster onto the BNNT support gives rise to an electronic rearrangement, determining a charge transfer from the support to the adsorbed metal clus…

Surface site reactivityChemical substanceNanotechnologyElectron donor02 engineering and technology010402 general chemistryDFT01 natural sciencesBoron nitride nanotubeCatalysisCatalysiCatalysisMetalchemistry.chemical_compoundAdsorptionSupported palladium catalystCluster (physics)Chemistry (all)Molecular electrostatic potentialGeneral Chemistry021001 nanoscience & nanotechnologyBoron nitride nanotube; DFT; Molecular electrostatic potential; Supported palladium catalyst; Surface site reactivity; α-d-Glucopyranose adsorption; Catalysis; Chemistry (all)0104 chemical scienceschemistryChemical physicsvisual_artα-d-Glucopyranose adsorptionvisual_art.visual_art_mediumDensity functional theory0210 nano-technologyScience technology and societyTopics in Catalysis
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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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