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.