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

作　　者：李文嘉[1] 和平[2] 刘自纯[1] 李为娇[1] 余洁[1] 胡兰兰[1] 金姗霞[1] 沈爱国[3] 叶勇[1] 

机构地区：[1]湖北大学化学化工学院,湖北武汉430062 [2]华中师范大学农药与化学生物学教育部重点实验室,湖北武汉430079 [3]武汉大学分析测试中心,湖北武汉430072

出　　处：《湖北大学学报（自然科学版）》2011年第3期279-283,共5页Journal of Hubei University：Natural Science

基　　金：国家自然科学基金(20772041);湖北省自然科学基金(2008CDB259)资助

摘　　要：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.

关 键 词：苯并噁嗪化合物 拉曼光谱 密度泛函理论 GAUSSIAN03 量化计算 

分 类 号：O657.37[理学—分析化学]