Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach
Tarun Chaudhary, Manoj Kumar Chaudhary, Bhawani Datt Joshi, M. Silmara Alves De Santana, Alejandro Pedro Ayala
Topics & Concepts
Natural bond orbitalChemistryHOMO/LUMOComputational chemistryMolecular orbitalDensity functional theoryBasis setAtoms in moleculesMoleculeDelocalized electronHydrogen bondAntibonding molecular orbitalMolecular geometryChemical physicsAtomic orbitalOrganic chemistryQuantum mechanicsElectronPhysicsNonlinear Optical Materials ResearchEnzyme function and inhibitionChemical synthesis and pharmacological studies