Chemical reactivity of 3-substituted-6,8-dimethylchromones towards 1H-benzimidazol-2-ylacetonitrile and 5-amino-2,4-dihydro-3H-pyrazol-3-one: Spectroscopic, theoretical and in silico ADME studies
Al‐Shimaa Badran, Magdy A. Ibrahim
Topics & Concepts
ChemistryHyperpolarizabilityDensity functional theoryReactivity (psychology)Computational chemistryElectrophileNucleophileADMEPolarizable continuum modelPolarizabilityBasis setChemical shiftFukui functionMolecular orbitalStereochemistryMoleculePhysical chemistryOrganic chemistrySolvationAlternative medicineMedicineCatalysisBiochemistryIn vitroPathologySynthesis and biological activitySynthesis of Organic CompoundsSynthesis and Characterization of Heterocyclic Compounds