Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies
Aysha Fatima, Juli Bhadoria, Sanjay K. Srivastava, Indresh Verma, Nazia Siddiqui, Saleem Javed
Topics & Concepts
Natural bond orbitalChemistryDimedoneMulliken population analysisDensity functional theoryComputational chemistryChemical shiftRaman spectroscopyMolecular geometryMoleculeCarbon-13 NMRBasis setHOMO/LUMOPhysical chemistryStereochemistryOrganic chemistryPhysicsCatalysisOpticsChemical synthesis and pharmacological studiesNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic Compounds