Structures and spectroscopic characteristics of 5,6-dehydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects

A new quantum mechanical approach has been applied to isomeric radicals from the addition of hydrogen atoms to thymine. Post-Hartree-Fock or density functional electronic computations are included in the computational protocol. Hybrid Hartree-Fock/density functional models gave reliable results, and there was good agreement between the computed hyperfine coupling constants and experimental data.