| 有机缓蚀剂定量构效与活性相关的热力学参数量子化学计算值与缓蚀效率的QSAR研究 |
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| 引用本文： | 雷武,赵维,夏明珠,王风云.有机缓蚀剂定量构效与活性相关的热力学参数量子化学计算值与缓蚀效率的QSAR研究[J].计算机与应用化学,2003(Z1). |
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| 作者姓名： | 雷武 赵维 夏明珠 王风云 |
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| 作者单位： | 南京理工大学工业化学研究所，南京理工大学工业化学研究所，南京理工大学工业化学研究所，南京理工大学工业化学研究所 江苏，南京，210094，江苏，南京，210094，江苏，南京，210094，江苏，南京，210094 |
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| 摘 要： | 用AMI和PM3半经验方法对5种缓蚀剂进行了优化计算并将获得的量化参数与缓蚀性能进行构效关系(QSAR)研究,结果表明,由AMI方法得到的不同温度下的缓蚀剂热力学参数焓和熵的量子化学计算值与该缓蚀剂缓蚀实验的腐蚀电流有良好的相关性。根据所得的相关模型可对缓蚀剂在一定温度范围内的腐蚀电流进行预测,进而预测其缓蚀性能。
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| 关 键 词： | 有机缓蚀剂 量化计算 AM1 PM3 QSAR |
QSAR research of organophosphorus corrosion inhibitors |
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| LEI Wu,ZHAO Wei,XIA Ming-Zhu,WANG Feng-Yun.QSAR research of organophosphorus corrosion inhibitors[J].Computers and Applied Chemistry,2003(Z1). |
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| Authors: | LEI Wu ZHAO Wei XIA Ming-Zhu WANG Feng-Yun |
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| Abstract: | It was carried of QSAR research of Thermodynamic parameter based on AMI and PM3 semi-empirical quantum chemical calculation to efficiency for Methyl triphenylphosphonium bromide ( P1),carbethoxy methyl triphenylphosphonium bromide (P2),vinyl triphenylphosphonium bromide(P3) ,2-(1 ,3-Dioxan-2-yl) ethyl triphenylphosphonium bromide ,(P4),( 1,3-Dioxan - 2-yl methyl) triphenylphosphonium bromide (P5) corrosion inhibitors. The results showed a good correlation between the values of enthalpy and entropy from quantum calculation and corrosion current. A regression model was developed building on this good correlatin. The corrosion current of inhibitor in the range of temperatures predicted by this model was close to the values of experiment. |
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| Keywords: | organophosphorus corrosion inhibitors AM1 PM3 QSAR quantum chemistry |
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