| 几种磺酰脲类除草剂的1H NMR谱的理论研究 |
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| 引用本文： | 刘兴艳,廖显威,陈国力,张红梅,范志金.几种磺酰脲类除草剂的1H NMR谱的理论研究[J].波谱学杂志,2008,25(2):211-216. |
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| 作者姓名： | 刘兴艳 廖显威 陈国力 张红梅 范志金 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,成都,610066;南开大学,元素有机化学国家重点实验室,天津,300071 |
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| 基金项目： | 国家自然科学基金，四川省教育厅资助项目 |
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| 摘 要： | 在HF/6-31G(d)水平上对8种N-(4′-甲基嘧啶)-N-取代基-2-硝基苯磺酰脲化合物I1-8进行全参数优化和振动分析，并在HF/6-31G(d)水平上所得的优化构型的基础上，用GIAO方法在B3LYP/6-31G(d)水平上计算了它们的核磁共振氢谱，计算结果与实验值较为吻合.
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| 关 键 词： | 核磁共振氢谱 磺酰脲类 量子化学计算 B3LYP/6-31G(d) |
| 收稿时间： | 2007-3-9 |
| 修稿时间： | 2007-4-7 |
Theoretical Calculation of 1H NMR Spectra of Sulfonylurea Herbicides |
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| LIU Xing-yan,LIAO Xian-wei,CHEN Guo-li,ZHANG Hong-mei,FAN Zhi-jin.Theoretical Calculation of 1H NMR Spectra of Sulfonylurea Herbicides[J].Chinese Journal of Magnetic Resonance,2008,25(2):211-216. |
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| Authors: | LIU Xing-yan LIAO Xian-wei CHEN Guo-li ZHANG Hong-mei FAN Zhi-jin |
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| Institution: | College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066 |
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| Abstract: | In this paper, the geometric configurations of eight derivatives of N (4′-mehylpyrimidine)-N-substitute-2-nitro-benzenesulfonylurea were optimized by theoretical calculations. The structures of these compounds were optimized by the HF method at the level of 6-31G(d) and their 1H NMR spectra were predicted by the B3LYP method at the level of 6-31G(d). It was shown that the results of theoretical calculation were consistent with the experimental results. |
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| Keywords: | B3LYP/6-31G(d) |
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