| 3,6-二甲氧基环丙基萘的结构和性质研究 |
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| 引用本文： | 邓嘉莉,梁晓琴,赵颖,廖显威.3,6-二甲氧基环丙基萘的结构和性质研究[J].四川师范大学学报(自然科学版),2005,28(1):94-97. |
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| 作者姓名： | 邓嘉莉 梁晓琴 赵颖 廖显威 |
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| 作者单位： | 四川师范大学,化学学院,四川,成都,610066 |
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| 基金项目： | 国家自然科学基金(29874027)资助项目 |
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| 摘 要： | 在RHF/6 31G 和B3LYP/6 31G 水平下优化了3,6 二甲氧基环丙基萘(MOCPN)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.
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| 关 键 词： | 3 6-二甲氧基环丙基萘 核磁共振谱 Abinitio |
| 文章编号： | 1001-8395(2005)01-0094-04 |
| 修稿时间： | 2004年2月19日 |
Theoretical Study on the Structure and Properties of 3,6-dimethoxyclopropyl Naphthalene |
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| DENG Jia-li,LIANG Xiao-qin,ZHAO Ying,LIAO Xian-wei.Theoretical Study on the Structure and Properties of 3,6-dimethoxyclopropyl Naphthalene[J].Journal of Sichuan Normal University(Natural Science),2005,28(1):94-97. |
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| Authors: | DENG Jia-li LIANG Xiao-qin ZHAO Ying LIAO Xian-wei |
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| Abstract: | In this paper, the geometric configuration of the title compound was optimized by RHF and B3LYP methods at the level of 6-31G*. At the same time, the IR spectrum of this compound was calculated by B3LYP method at the level of 6-31G* and its NMR spectrum was studied by B3LYP method at the levels of 6-31G*,6-311G** and 6-311 G** respectively. The results of calculation are essentially consistent with experimental values. |
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| Keywords: | 3 6-dimethoxyclopropyl naphthalene NMR spectrum Ab initio |
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