A DFT approach on tioguanine: Exploring tio-tiol tautomers, frontier molecular orbitals, IR and UV spectra, and quadrupole coupling constants
Kun Harismah, Adil Muala Dhumad, Heba Salman Ibraheem, Hasan Zandi, Hatem Jameel Majeed
Topics & Concepts
TautomerDensity functional theoryMolecular orbitalChemistryComputational chemistryQuadrupoleAtomic orbitalNucleobaseChemical physicsMoleculeAtomic physicsStereochemistryQuantum mechanicsOrganic chemistryPhysicsElectronDNABiochemistryOrganic Chemistry Cycloaddition ReactionsBioactive Compounds and Antitumor AgentsSynthesis and biological activity