isomerises
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The calculated results with B3LYP/6-31G-DFT show:(1)the molecular total energy of benzofuroxan is lower than that of o-dinitrosobenzene;(2)the activation energy(Ea+=51.0kJ/mol)of forward reaction that benzofuroxan isomerises into o-dinitrosobenzene,is in agreement with the experimental(58.6kJ/mol)provided by reference,and the activation energy(Ea-=4.6kJ/mol)of back-ward reaction is very small.It is concluded thereby that benzofuroxan is more stable than o-dinitrosobenzene.In addition,the corresponding ab initio calculations at the level of HF/3-21G,HF/6-31Gand MP2/6-31G//6-31G were completed,and it was found that the calculated results by B3LYP-DFT method are superior to those from ab initio calculation.
结果表明，苯并氧化呋咱的分子总能量比邻二亚硝基苯的低；由苯并氧化呋咱异构为邻二亚硝基苯的正向反应活化能（Ea+=51.0kJ/mol），与文献实测值（58.6kJ/mol）较接近，而其逆向反应活化能（Ea-=4.6kJ/mol）很小，从而揭示了苯并氧化呋咱比邻二亚硝基苯更稳定·此外，进行了HF/3-21G、HF/6-31G和MP2/6-31G//6-31G水平下相应的计算，发现B3LYP-DFT的结果较abinitio为优。