Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (5): 653-658. Previous Articles     Next Articles

Original Articles

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
  • 出版日期:2001-05-15 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)
  • Online:2001-05-15 Published:2001-05-15

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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