A quantum-chemical study of PBX: intermolecular interactions of TATB with CH2F2 and with linear fluorine-containing polymers

The calculations of density functional theory at the B3LYP/3-21G* level hav e been employed to optimize the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) ...CH2F2 complex. The complex binding energy is corrected for the basis set superposition error. In addition, the interactions of TATB with -(-CUV-CXY -)-(n) (U, V, X, Y = H. U = F; V, X, Y = H. U, V = F; X, Y = H. U, V, X = F ; Y = H. U, V, X, Y = F. U, V, X = F; Y = CI) have been studied with the MO -PM3 method, and the complex binding energy with approximation of electron correlation correction by the dispersion energy has been given. The results computed indicate that the greatest corrected binding energy of TATB and C H2F2 is -4.62 kJ mol(-1) at the B3LYP/6-311G*//B3LYP/3-21G* level. The inte ractions of -(-CF2-CH2-)-(n), with TATB and of -(-CF2-CFH-)-(n) with TATB a re stronger than those of -(-CUV-CXY-)-(n) (U, V, X, Y = H. U = F; V, X, Y = H. U, V, X, Y = F. U, V, X = F; Y = Cl) with TATB (n = 5). Copyright (C) 2001 John Wiley & Sons, Ltd.