新型4H-3,1-苯并噁嗪类化合物的合成及拉曼光谱研究

Synthesis and Roman spectroscopy of two novel 4H-3,1-benzoxazines

应用连续的Passerini-氮杂Wittig反应合成了两种4H-3,1-苯并噁嗪类化合物,对合成的苯并噁嗪化合物进行拉曼光谱测试分析,用密度泛函(DFT,density functional theory)理论的B3LYP方法,选用标准的6-31G*基组对化合物的几何构型进行优化,并对其振动频率进行了量化计算.结果表明:理论计算数据经校正后与实验结果吻合,计算结果对实验数据的归属具有指导意义.

4H-3,1-benzoxazines were synthesised via Passerini reaction and intramolecular aza- Wittig reaction and their Raman spectroscopies were studied. The ground-state geometries were optimized at B3LYP/6-31G＋ level without symmetry constrains, respectively, the vibrational wavenumbers were calculated at the same level. The results showed that the scaled theoretical spectra using B3LYP methods, which were in a good agreement with the experimental ones, and could be used as a guidance in the interpretation of experimental spectra.