| 3,3-二甲基-2-丁醇分子内脱水反应的理论分析 |
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| 引用本文： | 陆云. 3,3-二甲基-2-丁醇分子内脱水反应的理论分析[J]. 广东化工, 2014, 0(2): 1-2,13 |
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| 作者姓名： | 陆云 |
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| 作者单位： | 广东省化学工业公共实验室,广东省石油化工研究院,广东广州510665 |
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| 摘 要： | 采用PM3算法对3,3-二甲基-2-丁醇的分子内脱水反应进行量子化学计算,从体系能量和自由价等角度进行分析,研究其分子内脱水反应的主要产物及其副产物产生的原因。结果验证了3,3-二甲基-2-丁醇分子内脱水反应时发生了重排反应,得到的主要产物是2,3-二甲基-2-丁烯。
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| 关 键 词： | -二甲基--丁醇 分子内脱水反应 PM算法 |
Theoretical analysis about the elimination reaction of 3,3-di methyl-2-butanol |
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| Lu Yun. Theoretical analysis about the elimination reaction of 3,3-di methyl-2-butanol[J]. Guangdong Chemical Industry, 2014, 0(2): 1-2,13 |
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| Authors: | Lu Yun |
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| Affiliation: | Lu Yun (Guangdong Public Laboratory of Chemical Industry, Guangdong Research Institute of Petrochemical Industry, Guangzhou 510665. China) |
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| Abstract: | In the paper, the 3,3-di methyl-2-butanol has been studied by quantum chemistry PM3 calculations. The reasons of main products and their by-products when it takes place the elimination reaction in the molecule were studied through analyzing the energy of the system and the rest bond order and so on. It＇s was found that the rearrangement reaction happened when the 3,3-dimethyl-2-butanol took rearrangement reaction, and the main prodnct 2, 3-dimethyl-2-butene was got. |
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| Keywords: | 3 3-di methyl-2-butanol： the elimination reaction： PM3 catculations |
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