Hossein Shirani Il Beigi - Department of Chemistry, Nazhand Higher Education Institute, Urmia, ۵۷۱۹۸۸۳۸۹۶, Iran
Reza Fatollahi Qeshlaq - Department of Chemistry, Nazhand Higher Education Institute, Urmia, ۵۷۱۹۸۸۳۸۹۶, Iran

The Natural Bond Orbitals analysis (NBO), and structure parameters of all mono-fluorovinylbenzenes were investigated by means B3LYP method with the 6-311++G(d,p) basis set using Gaussian 09 software. In addition, Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis (NBO). Natural (localized) orbitals are used in computational chemistry to calculate the distribution of electron density and Natural Bond Orbitals (NBOs) include the highest possible percentage of the electron density. The results of this investigation show that among all possible mono-fluorovinylbenzenes, the electron density in 2-flourovinylbenzene molecule is more delocalized and it is the perfect monomer with high capacity of electron transfer for nano applications. The all of corresponding transitions from donor to acceptor spices are available in the Table. See inserted figure to this table for atomic numbering scheme of all mono-fluorovinylbenzenes studied in this work.As shown table, the 2-flourovinylbenzene with most ƩE2 energy with 45.16 kcal/mole is the best option for electropolymerization