A Density Functional Theory study on the oligomers of the 1-Fluoro-3-(2-Fluorovinyl) benzene as a nanopolymer

Electrical and structural properties of mono-, di-, tri- and tetra fluorostyrene have been studied using thedensity functional theory and B3LYP method with 6-311++G** basis set. Vibrational frequencies, IR, NMR spectra,electronic Energy, Dipole moment, energy electron, HOMO-LUMO gaps of these compounds have been calculated.The analysis of these data showed that the polymer molecules become mono-di-tri and tetrafluorostyrene electronenergy is increased which demonstrates the greater stability of the molecule. The survey showed that by reducing theHLG gaps electron transfer is made easier. The examination of the results of the polymerization of the molecules wasobserved that the molecule (Z)-1-fluoro-3-(2-fluorovinyl) benzene is increased dipole moment that reflects its highsolubility of polar molecules.

Keywords:

B3LYP , Electron energy , Stability , HLG , Dipole moment