| 正丁基锂引发甲基丙烯酸乙酯阴离子聚合的理论研究 |
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| 引用本文： | 周亚红,朱俊武,杨绪杰,陆路德,汪信. 正丁基锂引发甲基丙烯酸乙酯阴离子聚合的理论研究[J]. 南京理工大学学报(自然科学版), 2007, 31(3): 380-384 |
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| 作者姓名： | 周亚红 朱俊武 杨绪杰 陆路德 汪信 |
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| 作者单位： | 南京理工大学,化工学院,江苏,南京,210094;江苏警官学院,法化学实验室,江苏,南京,210012;南京理工大学,化工学院,江苏,南京,210094 |
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| 摘 要： | 运用密度泛函理论方法DFT-B3LYP,在6-311G*基组上全优化计算了甲基丙烯酸乙酯(EMA)及过渡态的几何构型、偶极矩、电荷和能量;通过自洽反应场(SCRF)B3LYP/6-311G*计算、振动分析和绝对速率常数理论,计算了正丁基锂作为引发剂引发甲基丙烯酸乙酯的引发速率常数;理论计算数据与实验结果基本吻合.通过理论计算可以对类似的阴离子聚合反应作出合理的预计.
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| 关 键 词： | 密度泛函理论 甲基丙烯酸乙酯 正丁基锂 溶剂效应 |
| 文章编号： | 1005-9830（2007）03-0380-05 |
| 修稿时间： | 2006-06-092007-02-28 |
Theoretical Research on Anionic Polymerization of Ethyl Methacrylate Initiated by n-butyl Lithium |
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| ZHOU Ya-hong,ZHU Jun-wu,YANG Xu-jie,LU Lu-de,WANG Xin. Theoretical Research on Anionic Polymerization of Ethyl Methacrylate Initiated by n-butyl Lithium[J]. Journal of Nanjing University of Science and Technology(Nature Science), 2007, 31(3): 380-384 |
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| Authors: | ZHOU Ya-hong ZHU Jun-wu YANG Xu-jie LU Lu-de WANG Xin |
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| Affiliation: | 1. School of Chemical Engineering, NUST, Nanjing 210094, China; 2. Forensic Chemistry Lab, Jiangsu Police Officer College, Nanjing 210012, China |
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| Abstract: | The geometrical forms,dipole moments,atomic charges,IR spectra and energy of reactant and transition state of ethyl methacrylate(EMA) are calculated with the density functional B3LYP method at the 6311G* level.The initiation rate constant of ethyl methacrylate initiated by n-butyl lithium as initiator is obtained by means of the self-consistent reaction field(SCRF) B3LYP/6-311G* and vibrational analysis,as well as the absolute rate constant theory.The theoretically calculated data accord basically with the experimental results.The analogous anionic polymerization can be expected by theoretical calculation. |
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| Keywords: | density functional theory ethyl methacrylate n-butyl Lithium solvent effect |
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