Structural and electronic properties of PVDF derived polymer: Ab initio study

摘要

The theoretical and computational calculation of the stability, vibrational, structural and electronic properties of PVDF-co-HFP polymer are depicted using the B3LYP functional and 6-31+G (d,p) basis set of Gaussian03. All the observations were carried out for monomer and dimer of Poly(vinylidene fluoride-co-hexachloropropylene) PVDF-co-HFP polymer. Density functional theory (DFT) calculations are convenient to model orbital energies of conjugated polymers, hitherto incongruity between theory and experiment exist. In the following step, the outcomes obtained from quantum chemical calculation accomplished for PVDF-co-HFP, as preliminary polymer composites (PCs) study, are reported. Frontier orbitals (HOMO, LUMO) configurations and energies were acquire for monomer and dimer of PVDF-co-HFP Polymer. The increase of the PVDF-co-HFP's chain length leads to decreasing its energy gap, chemical hardness. While the electron affinity, chemical softness, and ionization potential shows increasing order.