Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)

Abstract

Polyvinylidene (PVDF) substituted with different halogens (F, Cl, Br and I) has been studied theoretically by performing some semiempirical calculations at PM3 to obtain some physical parameters and improve the electronic properties. As a result of substitution bond length increases from 1.1083 Ǻ to 1.9921 Ǻ; bond angels decreased from 105.5120° to95.3750°; total dipole moment is increased from 0.0013 to 9.8242 Debye and the energy gap is decreased from 14.2929 to 6.1591eV. In addition, ESP results are indicated that the electro-negativity of the studied model molecules is increased upon substitution. The change in these calculated physical parameters reflects the reactivity of PVD.