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Six linear nitrones,three DBN derivatives and their phosphoryl analogues,were first synthesized in this article,and the structures of their O-·2-spin trapping products,the nitroxides,were theoretically and experimentally analyzed.The theoretical calculations on the optimized geometries of the spin adducts,using DFT method at B3LYP/6-311+G(d,p)//B3LYP/6-31G(d) level,demonstrated that both the intromolecular H-bonds and their internal rotations around C—N bond are the key factors for stabilizing the spin adducts.
Six linear nitrones, three DBN derivatives and their phosphoryl analogues, were first synthesized in this article, and the structures of their O- · 2-spin trapping products, the nitroxides, were theoretically and experimentally analyzed. Theoretical benefits on the optimized geometries of the spin adducts, using DFT method at B3LYP / 6-311 + G (d, p) // B3LYP / 6-31G (d) level, said that both the intromolecular H-bonds and their internal rotations around C-N bond are the key factors for stabilizing the spin adducts.