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Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods

Maksym Fizer, Mikhailo Slivka, Nataliya Korol, Oksana Fizer

2020Journal of Molecular Structure36 citationsDOI

Topics & Concepts

ChemistryRegioselectivityAlkylationElectrophileComputational chemistryDensity functional theoryChemical shiftMolecular orbitalCarbon-13 NMRAtomic orbitalMoleculeReactivity (psychology)Proton NMRMethylenePhysical chemistryOrganic chemistryElectronAlternative medicineMedicineQuantum mechanicsCatalysisPhysicsPathologySynthesis and Characterization of Heterocyclic CompoundsSynthesis and biological activityClick Chemistry and Applications
Identifying and explaining the regioselectivity of alkylation of 1,2,4-triazole-3-thiones using NMR, GIAO and DFT methods | Litcius