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运用Ｂ３ＬＹ／６—３１Ｇ（ｄ）密度泛函理论（ＤＦＴ）方法对苯并氧化呋咱、邻二亚硝基苯及其间的异构化反应进行了计算研究。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（ｄ）和ＭＰ２／６－３１Ｇ（ｄ）／／６—３１Ｇ（ｄ）水平下相应的计算，发现Ｂ３ＬＹＰ－ＤＦＴ的结果较ａｂｉｎｉｔｉｏ为优。谐振动频率的Ｂ３ＬＹＰ／６—３１Ｇ（ｄ）计算还支持了邻二亚硝基苯为苯并氧化吱咱“自－自”互变重排反应的中间体。
The B3LY / 6-31G (d) density functional theory (DFT) method was used to calculate the isomerization reaction of benzofuranoxazine, o-dinitrosobenzene and its isomers. The results showed that the total energy of benzofuranoxan was lower than that of o-dinitrosobenzene, and the activation energy (Ea + = 51.0KJ / mol) ), Which is close to the measured value (58.6 kJ / mol) and the activation energy of the reverse reaction (Ea = 4.6 kJ / mol) is small, which reveals that benzofuranoxan is more stable than o-dinitrosobenzene . In addition, the corresponding calculations were performed at the levels of HF / 3-21G, HF / 6-31G (d) and MP2 / 6-31G (d) // 6-31G (d) and found that the results of B3LYP- excellent. The B3LYP / 6-31G (d) calculation of harmonic vibrational frequencies also supports the reaction of o-dinitrosobenzene as a “self-self” interconversion rearrangement reaction of benzoxepin.