The processes of the proton transfer between various tautomers of allopurinol were investigated by using density functional theory method at B3LYP/6-311+G(d,p)level in the gas and aqueous phases.The three possible rea...The processes of the proton transfer between various tautomers of allopurinol were investigated by using density functional theory method at B3LYP/6-311+G(d,p)level in the gas and aqueous phases.The three possible reaction pathways:(a)intramolecular proton transfer;(b)water-assisted proton transfer;(c)tautomerization by double-proton transfer in the dimer were investigated in the present paper.The calculated results showed that the processes in(b)and(c)has lower activation energies than that of the intramolecular tautomeric reaction(a)because of the formation of hydrogen-bonded complexes in(b)and(c).It implied that the hydrogen bonds formed in the complexes played an important role in proton transfer processes in the later two reaction pathways.展开更多
文摘The processes of the proton transfer between various tautomers of allopurinol were investigated by using density functional theory method at B3LYP/6-311+G(d,p)level in the gas and aqueous phases.The three possible reaction pathways:(a)intramolecular proton transfer;(b)water-assisted proton transfer;(c)tautomerization by double-proton transfer in the dimer were investigated in the present paper.The calculated results showed that the processes in(b)and(c)has lower activation energies than that of the intramolecular tautomeric reaction(a)because of the formation of hydrogen-bonded complexes in(b)and(c).It implied that the hydrogen bonds formed in the complexes played an important role in proton transfer processes in the later two reaction pathways.
