DFT study on the structural, properties and electrical conductivity of all Fluorostyrenes

Electrical and structural properties of all fluorostyrenes (fluorovinylbenzene) have been studied usingB3LYP method with 6-311++G** basis set. Effects of the number and position of the substituent fluorine atoms on theproperties of the vinyl benzene have been studied using optimized structures obtained for these molecules. Vibrationalfrequencies, dipole moment, HOMO-LUMO gaps, electronic energy, IR and NMR spectra of these compounds havebeen calculated and analysed. The analysis of vibrational frequencies showed that we do not have any negativevibrational frequencies for optimized structures and also the positive vibrational frequency suggest that these moleculesare on optimized minimum potential energy surface. Data shows 3-(1, 2difluorovinyl)-1, 2, 4, 5-tetrafluoro benzene hasthe minimal electronic energy and it’s more stable among these molecules. Also we found the 1, 4-difluoro-2-vinylbenzene molecule has the lowest, HOMO-LUMO gaps, and electron transfer for this molecule is more favourablein a polymer chain.

کلیدواژه ها:

B3LYP ، vibrational frequency ، HOMO-LUMO gaps ، electron transfer