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 semi-empirical 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.