Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle “6-nitro-2,3-dihydro-1,4-benzodioxine”: Anti-cancer agent
S. Aayisha, Renuga Devi Timiri Sathyamurthy, S. Janani, Muthu Sambanthan, Raja Murugesan, S. Sevvanthi, Raajaraman Bhanumathy Ramarathinam
Topics & Concepts
HOMO/LUMOChemistryMoleculeBand gapComputational chemistryNitroAtomic orbitalNatural bond orbitalMolecular orbitalMolecular geometryIntermolecular forceBasis setCrystallographyDensity functional theoryMaterials scienceOrganic chemistryElectronPhysicsQuantum mechanicsOptoelectronicsAlkylNonlinear Optical Materials ResearchSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds