Intermolecular interactions of TATB with difluoromethane and polyvinylidene fluoride

Three optimized geometries of the mixed system of TATE (1,3,5 - triamino - 2,4,6 - trinitrobenzene) + CH2F2 are gained using the density functional th eory (DFT) at B3LYP/3 - 21G* level. The binding energy, which is corrected for the basis set superposition error by the Boys - Bernardi method, is giv en. At B3LYF/6 - 311G* //B3LYP/3 - 21G* level, the greatest binding energy of TATB and CH2 F-2 is 4.62 kJ . mol(-1). fn addition,the MO - PM3 method i s employed to investigate the intermolecular interactions between TATE and -(-CF2CH2-)-(n) (n = 1,2,3,4,5) (the end atoms are H). The binding energies of TATB and -(-CF2CH2-)-(n) ( n = 1,2,3,4,5) are obtained with the approxi mation of electronic correlation correction by the dispersion energy. The g reatest binding energy between -(-CF2CH2-)-(n) (n = 5) and TATB is 52.97 kJ . mol(-1). The natural bond orbital analysis is used to discuss the charge transfer between TATB and CH2F2.