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| 20,20-二氯-1,10-二甲氧基三环[5,4,0,012,19]十一碳 -1,5,6-三烯结构和性质的理论研究 | |
| 引用本文： | 廖显威,梁晓琴,苏宇,查之玫,范志金.20,20-二氯-1,10-二甲氧基三环[5,4,0,012,19]十一碳 -1,5,6-三烯结构和性质的理论研究[J].原子与分子物理学报,2002,19(2):191-195. |
| 作者姓名： | 廖显威 梁晓琴 苏宇 查之玫 范志金 |
| 作者单位： | 1. 四川师范大学化学系,四川,成都,610066 2. 川北医学院化学教研室,四川,南充,637007 3. 南开大学元素有机化学国家重点实验室,天津,300071 |
| 基金项目： | 国家自然科学基金资助项目(29874027);四川省教委重点科研资助项目(1998-143);南开大学元素有机化学国家重点实验室开放基金项目(第14期) |
| 摘 要： | 在RHF/6-31G、B3LYP/6-31G和MP2/6-31G水平下优化了标题化合物的平均几何构型,用B3LYP/6-31G方法计算了该化合物的红外光谱.并用GIAO分别在B3LYP/6-31G、B3LYP/6-311G和B3LYP/6-311++G水平对该化合物的核磁共振谱进行了研究.计算结果与实验结果吻合很好.同时对在合成过程中发现的两个中间产物进行了理论计算,研究证实了合成标题化合物时中间产物的存在. |
| 关 键 词： | 20 20-二氯-1 10-二甲氧基三环[5 4 0 012 19]十一碳-1 5 6-三烯 Ab initio 核磁共振谱 |
| 文章编号： | 1000-0364(2002)02-0191-06 |
| 收稿时间： | 2001/11/16 |
Theoretical study on the structure and properties of 20,20-dichloro-1, 10-dimethoxytricyclo-[5,4,0,412,19]-undecacarbon-1,5,6-triene |
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| LIAO Xian-wei ,LIANG Xiao-qin ,SU Yu ,ZHA Zhi-mei ,FAN Zhi-jin.Theoretical study on the structure and properties of 20,20-dichloro-1, 10-dimethoxytricyclo-[5,4,0,412,19]-undecacarbon-1,5,6-triene[J].Journal of Atomic and Molecular Physics,2002,19(2):191-195. | |
| Authors: | LIAO Xian-wei LIANG Xiao-qin SU Yu ZHA Zhi-mei FAN Zhi-jin |
| Institution: | LIAO Xian-wei 1,LIANG Xiao-qin 1,SU Yu 2,ZHA Zhi-mei 1,FAN Zhi-jin 3 |
| Abstract: | The structure of 20,20-dichloro-1,10-dimethoxytricyclo-5,4,0,012,19 ]-undecarbon-1,5,6-triene has been optimized at the RHF/6-31G ,B3LYP/6-31G , MP2/6-31G levels. At the B3LYP/6-31G level, the IR spectrum has been calculated. At B3LYP/6-31G ,B3LYP/6-311G ,B3LYP/6-311++G levels and by GIAO method, NMR spectrum of the titled compound has been studied. The calculated results are well consistent with the experimental data. We have theoretically studied two intermediate products in the process of synthesis. The existence of the intermediate products has been proved. |
| Keywords: | dichloro-1 10-dimethoxytricyclo-[5 4 0 0 12 19 ]-undecacarbon-1 5 6-triene Ab initio NMR |
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