Matsuzaki H, Takeuchi I, Hamada Y, Hatano K
Tohoku Pharmaceutical University, Sendai, Japan.
Chem Pharm Bull (Tokyo). 2000 May;48(5):755-6. doi: 10.1248/cpb.48.755.
1,4-Oxazepine formation reactions of 1,8-naphthyridine derivatives (1-4) with peroxy acid have been studied using a semiempirical MO method (AM1) and an ab initio molecular orbital method (Gaussian 94). The energies of molecules involved in the reaction paths were calculated and the transition states related to experimental products were obtained. For the reactions of 1-3, the calculated energies of the transition states predicted the previously obtained products. However, the calculated values for the reaction of 4 suggested a different type of oxazepine compound, which was verified in further experiments.
已使用半经验分子轨道方法（AM1）和从头算分子轨道方法（高斯94）研究了1,8-萘啶衍生物（1-4）与过氧酸的1,4-恶唑并庚因形成反应。计算了反应路径中涉及分子的能量，并获得了与实验产物相关的过渡态。对于1-3的反应，过渡态的计算能量预测了先前得到的产物。然而，4的反应计算值表明是一种不同类型的恶唑并庚因化合物，这在进一步实验中得到了验证。
