A DFT and NBO study of di-fluorovinylbenzenes

The structure parameters and Natural Bond Orbitals (NBOs) of all di-fluorovinylbenzenes were calculated by Density Functional Theories (DFT) at the 6-311++G** basis set using Gaussian 09 software. Vibration frequencies were also calculated to the structure with optimized geometry and no imaginary frequency were obtained, so the stationary point correspond to the minima of the potential energy surface. Electronic structure studies were carried out in a DFT method with a B3LYP potential, which is the most complete potential actively used in modern research and showing the best agreement to experiment in the sequence of levels. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Addition to which E2 energies have been calculated [1]. The calculations show that the amount these monomers the 1, 2-diflourovinylbenzene with ƩE2= 45.45 kcal/mole is the good candidate for electro polymerization. The details of donor to acceptor excitation of natural bond orbitals and for E2 energies of them are available in Table blow