| 辛二酰氯的合成及其理论计算 |
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| 引用本文： | 蔡艳华.辛二酰氯的合成及其理论计算[J].重庆师专学报,2013(5):70-72,75. |
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| 作者姓名： | 蔡艳华 |
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| 作者单位： | 重庆文理学院材料与化工学院,重庆永川402160 |
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| 基金项目： | 中国博士后科学基金项目（2013M531937）; 重庆市自然科学基金项目（CSTC2012JJA50001）; 重庆市教委科学技术研究项目（KJ131202）; 重庆文理学院重大科研培育项目（2012PYXM04） |
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| 摘 要： | 以辛二酸为原料,经酰化反应合成得到辛二酰氯,考察了反应时间和反应温度对产物产率的影响,并借助密度泛函量子力学程序对反应前后产物空间结构的变化进行研究.实验结果显示：反应时间24 h,反应温度80℃,辛二酰氯产率为94.7﹪;结构优化后的辛二酰氯HOMO与LUMO轨道上的电子密度下降,且向亚甲基方向偏移.
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| 关 键 词： | 辛二酸 产率 理论计算 酰胺 |
Synthesis and theoretical calculation of suberoyl chloride |
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| CAI Yanhua.Synthesis and theoretical calculation of suberoyl chloride[J].Journal of Chongqing Teachers College,2013(5):70-72,75. |
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| Authors: | CAI Yanhua |
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| Institution: | CAI Yanhua;School of Materials and Chemical Engineering,Chongqing University of Arts and Sciences; |
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| Abstract: | Suberoyl chloride was synthesized from suberic acid via acylation.The influence of the reaction time and reaction temperature on the yields of product was discussed,and geometric structures of suberoyl chloride were optimized by DFT.These results showed that reaction time 24 h,reaction temperature 80 ℃,the yield was 94.7﹪.The electron density of HOMO and LUMO of optimized suberoyl chloride decreased,and shifted to methylene. |
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| Keywords: | suberic acid yield theoretical calculation amide |
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