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| 新型4H-3,1-苯并噁嗪类化合物的合成及拉曼光谱研究 | |
| 引用本文： | 李文嘉,和平,刘自纯,李为娇,余洁,胡兰兰,金姗霞,沈爱国,叶勇.新型4H-3,1-苯并噁嗪类化合物的合成及拉曼光谱研究[J].湖北大学学报(自然科学版),2011,33(3):279-283. |
| 作者姓名： | 李文嘉 和平 刘自纯 李为娇 余洁 胡兰兰 金姗霞 沈爱国 叶勇 |
| 作者单位： | 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 |
| 基金项目： | 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-苯并嗯嗪类化合物,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... |
| 关 键 词： | 苯并呈噁嗪化合物 拉曼光谱 密度泛函理论 Gaussian 03 量化计算 |
Synthesis and Roman spectroscopy of two novel 4H-3,1-benzoxazines |
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| LI Wenjia,HE Ping,LIU Zichun,LI Weijiao,YU Jie,HU Lanlan,JIN Shanxia,SHEN Aiguo,YE Yong.Synthesis and Roman spectroscopy of two novel 4H-3,1-benzoxazines[J].Journal of Hubei University(Natural Science Edition),2011,33(3):279-283. | |
| Authors: | LI Wenjia HE Ping LIU Zichun LI Weijiao YU Jie HU Lanlan JIN Shanxia SHEN Aiguo YE Yong |
| Institution: | LI Wenjia1,HE Ping2,LIU Zichun1,LI Weijiao1,YU Jie1,HU Lanlan1,JIN Shanxia1,SHEN Aiguo3,YE Yong1 (1.School of Chemistry and Chemical Engineering,Hubei University,Wuhan 430062,China,2.Key Laboratory of Pesticide & Chemical Biology of Ministry of Education,Central China Normal University,Wuhan 430079,3.Analysis and Testing Center,Wuhan University,Wuhan 430072,China) |
| Abstract: | 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... |
| Keywords: | benzoxazines derivatives Raman spectroscopy density functional theory Gaussian 03 quantum chemistry calculation |
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