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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (5): 653-658. 上一篇    下一篇

研究论文

TATB与二氟甲烷以及与聚偏二氟乙烯的分子间相互作用

李金山;肖鹤鸣;董海山   

  1. 南京理工大学化学系.南京(210014);中国工程物理研究院流体物理研究所;中 国工程物理研究院冲击波物理与爆轰物理实验室;中国工程物理研究院化工材料研 究所
  • 发布日期:2001-05-15

Intermolecular interactions of TATB with difluoromethane and polyvinylidene fluoride

Li Jinshan;Xiao Heming;Dong Haishan   

  1. Nanjing Univ Sci & Technol, Dept Chem.Nanjing(210014)
  • Published:2001-05-15

PDF

455

被引次数

50 | 9

动用密度泛函理论(SFT)B3LYP方法，取3－21G*基组，求得TATB(1,3,5-三氨基-2,4,6-三硝基苯)与CH~2F~2混合体系的三种优化构型以Boys-Bernardi方案校正基组叠加误差求得结合能。在B3LYP/6----311G*//B3LYP/3---21G*水TATB与CH~2F~2间的最大结合能为4.62kJ·mol^-1，还用MO－PM3方法计算TATB与---（CF~2CH~2}－(N=1,2,3,4,5,)的混合体系，由色散校正电子相关近似地求得其结合能力。当n＝5时，求得TATB与－（CF~2CH~2）--~n的最大结合能约为52.97kJ·MOL^-1。此外，自然键轨道分析用于讨论TATB与CH~2F~2之间的电荷转移。

关键词: 密度泛函理论, 硝基苯P, 二氟甲烷, 聚偏二氟乙烯, 相互作用, 电荷转移

Tree optimized geometries of the mixed system of TATB (1,23,5,- triamino -2,4,6-trinitrobenzene) +CH~2F~2 are gained using the density functional thory (DFT) at B3LYP/3－21G* level. The binding energy, which is corrted for the basis set supersition error by the Boys =Bernardi method, is given. At B3LYP/6----311G*//B3L YP/3---21G*level, the greatest binding energy of TATB and CH~2F~2 is 4.62kJ·mol^-1. In additio, the MO-PM3 method is employed to investigate the intermolecular interactions between TATB and ---（ CF~2CH~2--）-(N=1, 2,3,4,5,)( the end atoms are H) .The binding energies of TATB and －（ CF~2CH~2）--~n are obtained with the approximation of electronic correlation correction by the dispersion energy. The greatest binding energy between －（CF~2CH~2）--~n (n=5) and TATB is 52.97kJ·MOL^-1. The natural bond orbital analysis is used to discuss the charge transfer between TATB and VH~2F~2.

Key words: NITROBENZENE P, DIFLUOROMETHANE, INTERACTIONS, CHARGE TRANSFER

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