| 大气中农药乙酰甲胺磷水解机理的量子化学研究 |
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| 引用本文： | 朱华玲,吕丽娟,尉震,丁金丽. 大气中农药乙酰甲胺磷水解机理的量子化学研究[J]. 天津农学院学报, 2014, 0(3): 32-36 |
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| 作者姓名： | 朱华玲 吕丽娟 尉震 丁金丽 |
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| 作者单位： | 天津农学院基础科学学院,天津300384 |
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| 基金项目： | 天津农学院科技发展基金项目“新型芳基吡唑类席夫碱配合物的合成及生物活性”（2011N06）;国家自然科学基金项目“蒙药尖叶假龙胆药效物质基础的晶型与活性相关性研究”（81303306） |
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| 摘 要： | 运用Gamess和wxMacmolplt程序,在RHF/6-311G基组水平上对农药乙酰甲胺磷在大气中的水解机理进行了量子化学计算。结果表明,乙酰甲胺磷的水解过程可以有C-N、P-O、P-N、P-S四个水解通道,按照这四个水解通道进行水解的难度依次为:C-NP-SP-NP-O,且温度降低,水解速度加快。
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| 关 键 词： | 乙酰甲胺磷 水解机理 量子化学研究 |
Quantum Chemistry Study on Hydrolysis Mechanism of Acephate Pesticide in Atmosphere |
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| ZHU Hua-ling,LU Li-juan,WEI Zhen,DING Jin-li. Quantum Chemistry Study on Hydrolysis Mechanism of Acephate Pesticide in Atmosphere[J]. Journal of Tianjin Agricultural University, 2014, 0(3): 32-36 |
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| Authors: | ZHU Hua-ling LU Li-juan WEI Zhen DING Jin-li |
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| Affiliation: | (College of Basic Science, Tianjin Agricultural University, Tianjin 300384, China) |
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| Abstract: | A quantum chemistry calculation for the hydrolysis mechanism of acephate pesticide in atmosphere is performed using Gamess and wxMacmolplt programs with RHF/6-311G basis sets. The results show that there are four hydrolysis channels, which is C-N, P-O, P-N and P-S, respectively. In these hydrolysis channels, the C-N is the easiest one and the hydrolysis speed becomes faster as the temperature reducing. |
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| Keywords: | acephate pesticide hydrolysis mechanism quantum chemistry study |
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