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Vibrational spectra, NBO analysis, HOMO–LUMO and first hyperpolarizability of 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione, a potential chemotherapeutic agent based on density functional theory calculations

Medicinal ChemistryVibrational SpectraEngineeringNatural SciencesSpectra-structure CorrelationNbo AnalysisOrganic ChemistryComputational ChemistryQuantum ChemistryChemistryMolecular ChemistryBiophysicsPotential Chemotherapeutic Agent