Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach
Seema Shukla, Anubha Srivastava, Padam Kumar, Poonam Tandon, Rakesh Maurya, Rahul Singh
Topics & Concepts
ChemistryNatural bond orbitalComputational chemistryLone pairMoleculeDensity functional theoryPotential energy surfaceAntibonding molecular orbitalAtoms in moleculesHydrogen bondCrystallographyAtomic orbitalOrganic chemistryQuantum mechanicsPhysicsElectronNonlinear Optical Materials ResearchSynthesis and biological activityFree Radicals and Antioxidants