Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
