| 环氧乙烷于控制保险粉合成中的副反应 |
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| 引用本文： | 黄力群,王暖庆,王学业.环氧乙烷于控制保险粉合成中的副反应[J].计算机与应用化学,2009,26(5). |
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| 作者姓名： | 黄力群 王暖庆 王学业 |
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| 作者单位： | 1. 湘潭大学化工学院,湖南,湘潭,411105
2. 湘潭大学化学学院,环境友好化学与应用省部共建教育部重点实验室,湖南,湘潭,411105 |
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| 摘 要： | 采用密度泛函理论B3LYP法及自恰等密度PCM模型,在6-311G(d)基组条件中研究环氧乙烷在保险粉生产中参加的主要反应,系统论证环氧乙烷的去向.本文首先分析环氧乙烷于控制硫代硫酸钠含量的热力学、动力学基础及体系中各亲核试剂的反应活性,然后分析环氧乙烷各主要反应的比例关系.理论计算结果与实验结论一致,即硫代硫酸钠消耗的环氧乙烷最多(71.5%),其次是水(17.5%),甲醇(5.0%),亚硫酸氢钠(1.3%).
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| 关 键 词： | 保险粉 环氧乙烷 硫代硫酸钠 密度泛函理论 |
Theoretical study on controlling side reaction using epoxyethane in the synthesis of sodium hydrosulfite |
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| Huang Liqun,Wang Nuanqing,Wang Xueye.Theoretical study on controlling side reaction using epoxyethane in the synthesis of sodium hydrosulfite[J].Computers and Applied Chemistry,2009,26(5). |
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| Authors: | Huang Liqun Wang Nuanqing Wang Xueye |
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| Affiliation: | 1*;1.College of Chemical Engineering;Xiangtan University;Xiangtan;411105;Hu'nan;China;2.Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education;College of Chemistry;China |
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| Abstract: | Density functional theory and self-consistent isodensity polarized continuum model have been used to study the reactions of epoxyethane in the synthesize of sodium hydrosulfite at the B3LYP/6-3llG(d) level.All the reactions of epoxyethane in the synthesize of sodium hydrosulfite were investigated systematically.In the present work the thermodynamic and kinetic basis of epoxyethane effective controlling the contents of sodium thiosulfate in the synthesize of sodium hydrosulfite were analysed and the reactivi... |
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| Keywords: | sodium hydrosuliite epoxyethane sodium thiosulfate density functional theory |
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