Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives
S. Sarala, S. Geetha, S. Muthu, Ahmad Irfan
Topics & Concepts
HyperpolarizabilityAntibonding molecular orbitalPolarizabilityChemistryComputational chemistryHOMO/LUMONatural bond orbitalMolecular orbitalMoleculeMolecular vibrationMolecular geometryDensity functional theoryCovalent bondChemical physicsAtomic orbitalElectronPhysicsOrganic chemistryQuantum mechanicsNonlinear Optical Materials ResearchSynthesis and biological activityStructural and Chemical Analysis of Organic and Inorganic Compounds