Post Hartree–Fock and density functional theory studies on Di-Protonated Allopurinol2+

N- vs. C-protonation of captodative trifluoromethylated enamines: A theoretical study

“…This method is successfully used for geometry optimization, studying the electron delocalization in conjugated systems, protonation and hydration of molecules, formation of H-bonds, as well as for investigation of nucleophilicity and electrophilicity of a wide range of organic compounds [21][22][23][24][25][26]. Thus, using this method, de Paz et al calculated the energies of the C-vs. N-protonation for simple enamines and obtained a linear relationship between their theoretical and experimental gas-phase basicities [5].…”