A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone
S. J. Soumya, I. Hubert Joe
Topics & Concepts
ChemistryNatural bond orbitalDensity functional theoryHOMO/LUMOElectronegativityComputational chemistryElectron localization functionBond lengthMoleculeMolecular geometryMulliken population analysisHydrogen bondBasis setElectronOrganic chemistryQuantum mechanicsPhysicsNonlinear Optical Materials ResearchCrystallography and molecular interactionsSynthesis and biological activity