| 19,19-二氢-1,10-二甲氧基环丙基萘的理论研究 |
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| 引用本文： | 梁晓琴,廖显威,范志金. 19,19-二氢-1,10-二甲氧基环丙基萘的理论研究[J]. 四川师范大学学报(自然科学版), 2002, 25(3): 291-294 |
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| 作者姓名： | 梁晓琴 廖显威 范志金 |
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| 作者单位： | 1. 四川师范大学,化学与生命科学学院,四川,成都,610066
2. 南开大学,元素有机化学研究所,天津,300071 |
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| 基金项目： | 国家自然科学基金资助项目 ( 2 48740 2 7)，南开大学元素有机化学国家重点实验室开放基金资助项目 |
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| 摘 要： | 分别在B3LYP 6 31G 、B3LYP 6 311 G 水平下 ,研究了 19,19 二氢 1,10 二甲氧基环丙基萘的稳定几何构型 ,并在B3LYP 6 31G 水平下进行了集居数分析 ,以及振动光谱分析 .根据计算可知 ,分子中所有原子 (除氧甲基和C(19)上的氢外 )均处于同一平面 .分别在B3LYP 6 31G 、B3LYP 6 311G 、B3LYP 6 311 G 水平下用GIAO方法计算了标题化合物的核磁共振谱 ,其结果与实验值符合较好 .在此基础上研究了用氨基和氯取代甲氧基对环上各原子核磁共振谱的影响
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| 关 键 词： | 19 19-二氢-1 10-二甲氧基环丙基萘 NMR IR B3LYP |
| 文章编号： | 1001-8395(2002)03-0291-04 |
| 修稿时间： | 2002-02-02 |
Theoretical Study on 19,19-dihydrogen-1,10-dimethoxy-cyclopropyl-naphthalene |
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| LIANG Xiao-qin ,LIAO Xian-wei ,FAN Zhi-jin. Theoretical Study on 19,19-dihydrogen-1,10-dimethoxy-cyclopropyl-naphthalene[J]. Journal of Sichuan Normal University(Natural Science), 2002, 25(3): 291-294 |
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| Authors: | LIANG Xiao-qin LIAO Xian-wei FAN Zhi-jin |
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| Affiliation: | LIANG Xiao-qin 1,LIAO Xian-wei 1,FAN Zhi-jin 2 |
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| Abstract: | The geometry of 19,19-dihydrogen-1,10-dimethoxy-cyclopropyl-naphthalene has been optimized at the B3LYP/6-31G **, B3LYP/6-311 G **levels. At the B3LYP/6-31G ** level, the IR spectrum and the population analysis have been calculated. According to the results, the skeleton of the titled compound is coplanar and the molecule has a conjugative effect. At B3LYP/6-31G *,B3LYP/6-311G **,B3LYP/6-311 G ** levels, NMR spectra of the titled compound have been calculated by GIAO method. The calculated results are in good agreement with the experimental data. On this basis, we have studied the effect on NMR spectra of all atoms of the compounds when the methoxyl of the title compound is substituted by amino and chloride. |
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| Keywords: | dihydrogen-1 10-dimethoxy-cyclopropyl-naphthalene NMR IR B3LYP |
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