A Density Functional Theory study on the oligomers of the 1-Fluoro-3-(2-Fluorovinyl) benzene as a nanopolymer
کد مقاله : 1159-PHYSCHEM20
نویسندگان:
رضا فتح اللهی قشلاق *
چکیده مقاله:
electrical and structural properties of mono-, di-, tri- and tetra fluorostyrene have been studied using the density 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 electron energy is increased which demonstrates the greater stability of the molecule. The survey showed that by reducing the HLG gaps electron transfer is made easier. The examination of the results of the polymerization of the molecules was observed that the molecule (Z)-1-fluoro-3-(2-fluorovinyl) benzene is increased dipole moment that reflects its high solubility of polar molecules.
کلیدواژه ها:
B3LYP, Electron energy, Stability, HLG, Dipole moment
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