DFT study on the structural, properties and electrical conductivity of all Fluorostyrenes
کد مقاله : 1157-PHYSCHEM20
نویسندگان:
رضا فتح اللهی قشلاق *
چکیده مقاله:
Electrical and structural properties of all fluorostyrenes (fluorovinylbenzene) have been studied using B3LYP method with 6-311++G** basis set. Effects of the number and position of the substituent fluorine atoms on the properties of the vinyl benzene have been studied using optimized structures obtained for these molecules. Vibrational frequencies, dipole moment, HOMO-LUMO gaps, electronic energy, IR and NMR spectra of these compounds have been calculated and analysed. The analysis of vibrational frequencies showed that we do not have any negative vibrational frequencies for optimized structures and also the positive vibrational frequency suggest that these molecules are on optimized minimum potential energy surface. Data shows 3-(1, 2difluorovinyl)-1, 2, 4, 5-tetrafluoro benzene has the 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 favourable in a polymer chain.
کلیدواژه ها:
B3LYP, vibrational frequency, HOMO-LUMO gaps, electron transfer
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است