| 烷基苯酚聚氧乙烯醚酸碱催化缩聚机理的量子化学研究 |
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| 引用本文： | 王大喜,杜永顺. 烷基苯酚聚氧乙烯醚酸碱催化缩聚机理的量子化学研究[J]. 石油学报(石油加工), 2002, 18(5): 58-63 |
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| 作者姓名： | 王大喜 杜永顺 |
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| 作者单位： | 石油大学,重质油加工国家重点实验室,北京，102200 |
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| 摘 要： | 采用MNDO（Modified neglect of diatomic overlap,改进的忽略双原子微分重叠）量子化学方法全优化计算了烷基苯酚与环氧乙烷在酸、碱催化下的SN2缩聚反应位能曲线，探讨了酸、碱催化活性和反应机理。计算得到酸、碱催化下的反应活化能分别为74.6和196.5kJ/mol。酸催化比碱催化具有更高的反应活性。酸、碱催化均按SN2反应机理进行。理论研究很好地解释了酸催化副产物多和碱催化产物纯度高的实验现象。
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| 关 键 词： | 表面活性剂 量子化学 烷基苯酚聚氧乙烯醚 酸 碱 催化剂 位能曲线 反应机理 缩聚机理 |
| 文章编号： | 1001-8719(2002)05-0058-06 |
QUANTUM CHEMISTRY STUDY ON CONDENSATION MECHANISM OF ALKYLPHENOL POLYOXYETHYLENE CATALYZED BY ACID AND BASE CATALYSTS |
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| WANG Da xi,DU Yong shun. QUANTUM CHEMISTRY STUDY ON CONDENSATION MECHANISM OF ALKYLPHENOL POLYOXYETHYLENE CATALYZED BY ACID AND BASE CATALYSTS[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2002, 18(5): 58-63 |
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| Authors: | WANG Da xi DU Yong shun |
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| Abstract: | The potential energy curves of S N2 polycondensation reactions catalyzed by acid and base were calculated with MNDO (Modified neglect of diatomic overlap) quantum chemical method for formation of alkylphenolthoxylates from alkylphenol and epoxy ethane. The condensation mechanism and catalytic activity of acid and base catalysts were inquired into, and the activation energies of these acid and base catalyzed reactions were 74.6 and 196.5 kJ/mol, respectively. Activity of acid catalyst was higher than that of base catalyst. Both acid and base catalyzed reactions followed the S N2 reaction mechanism. Experimental phenomena of more by products in acid catalyzed reaction and higher purity of product in base catalyzed reaction were explained by theoretical study very well. |
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| Keywords: | quantum chemistry alkylphenol polyoxyethylene acid and base catalysts potential curve reaction mechanism |
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