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First Principles Calculation for the Polyacrylonitrile Chain
Xu Guoliang,Zhu Zhenghe*,Ma Meizhong,Jiang Gang,Xie Andong
Author NameAffiliationE-mail
Xu Guoliang Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 Physics and Information Engineering College, Henan Normal University, Xinxiang 453007  
Zhu Zhenghe* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 zhuxm@scu.edu.cn  
Ma Meizhong Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Jiang Gang Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Xie Andong Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065  
Abstract:
The equilibrium geometries of the polyacrylonitrile (PAN) chain was theoretically studied using the Hartree-Fock method at the STO-3G levels. As for the optimized structures, the average distance of the C atom couple in the main chain is 155.6 pm; the average distance of the C atom couple in the branch chain is 149.7 pm; the average distance between a C atom bonding with N atom is 115.5 pm. For the charge distribution, because of the influence of a N atom with its comparatively larger negative charge, the C atoms in the main chain are different in their charge distribution. Finally, the vibration models of the chain have been analyzed to clarify the reaction sequence of dehydrogenation and cyclization during pre oxidation and carbonization of the polyacrylonitrile.
Key words:  Polyacrylonitrile PAN,Charge distribution,Vibrational mode
FundProject:
聚丙烯腈PAN分子链的第一性原理研究
徐国亮,朱正和,马美仲,蒋刚,谢安东
摘要:
利用RHF方法,选择基组STO-3G,对聚丙烯腈PAN分子链CH3(CHCNCH2)9CH2CN的10个单体进行理论研究.在结构优化方面, PAN分子链稳定结构为反式构象.主链C-C平均键长155.6 pm,支链C-C平均键长149.7 pm, C-N平均键长115.5 pm.在电荷分布方面, 主链C原子电荷分布呈现出一定的周期性,与C-N键相连的主链C原子电荷量小于相邻的主链C原子的电荷量,两者的电负性有一定的差异.存在这种差异的原因在于支链N原子的存在,支链N原子具有更强的电负性.最后对PAN结构链的
关键词:  聚丙烯腈PAN  电荷分布  振动模式
DOI:10.1088/1674-0068/18/6/962-966
分类号: