Ab Initio Study On Conjugating-Electron Compounds And The Oxalamide-bridged Coplexs

This paper includes three parts: Ab initio study on conjugating πelectron compounds in the first part; Ab initio study on N-acrylyl-phenothiazine and its oxide in second part; Ab initio study on the Oxalamide-bridged coplex in the third part.The first PartConjugating πelectron compounds have been carried out with Ab initio calculation at different levels. The equilibrium geometries have been optimized and the harmonic vibrational frequencies have been calculated, their total energies and frontier obital energies were obtained and their thermodynamic and dynamic stability were nanlysed. From -180.0o to 180.0o, their potential energy curves were obtained to find the ground states and transition geometries. At PM3/CIS level, their electronic spectrums were calculated and the vertical excitation energies and corresponding oscillator strengths from the ground states to the excited states were obtained. These results are in good agreement with the results obtained from experiment. By calculation of front four chapters we can know that the change of spectrum is mainly due to different plane. 1,5-bis[N-(1-naphthy)-N-phenyl]naphthalene diamine has been studied in the fifth chapter. The equilibrium geometries have been optimized, theirthermodynamic and dynamic stability were nanlysed. In the end, their electronic spectrums and ionization potentials were calculated. These results are in good agreement with the results obtained from experiment.The second PartN-acrylyl-phenothiazine and its oxide have been studied on with Ab initio calculation in this part. The equilibrium geometries have been optimized, the harmonic vibrational frequencies, the vertical excitation spectras have been calculated and total atomic charges were nanlysed. These results will be help to explore the mechanism for the photopolymerization of propenenitrile sensitized by N-acrylyl-phenothiazine .The third PartComplexs C18H12CuN4O2 ,CuCo(TS)(H2O) and Cu(Ⅱ)-VO(Ⅱ) have been studied on with density functional theory(DFT) calculations . The equilibrium geometries of the Complex were optimized. We calculated the total atomic charges and spin populations, nanlysed the constitution of the frontier orbitals and discussed the magnetic coupling mechanism. On base of theory we can forcast magnetic coupling contants.