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Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride

V.S. Jeba Reeda, S. Sakthivel, P. Divya, Saleem Javed, V. Bena Jothy

2023Journal of Molecular Structure81 citationsDOI

Topics & Concepts

ChemistryNatural bond orbitalMolecular orbitalDensity functional theoryComputational chemistryBand gapElectronic structureDelocalized electronHOMO/LUMOChemical physicsMoleculeAtoms in moleculesOrganic chemistryQuantum mechanicsPhysicsNonlinear Optical Materials ResearchCrystallography and molecular interactionsSynthesis and Characterization of Heterocyclic Compounds
Conformational stability, quantum computational (DFT), vibrational, electronic and non-covalent interactions (QTAIM, RDG and IGM) of antibacterial compound N-(1-naphthyl)ethylenediamine dihydrochloride | Litcius