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Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods

Materials ScienceDft MethodsEngineeringMolecular Orbital StudiesTheoretical Inorganic ChemistryNatural SciencesOrganic ChemistryComputational ChemistryTheoretical Nbo AnalysisQuantum ChemistryChemistryHeterocycle Chemistry