1,3-二苯基-5-（9-菲基）-2-吡唑啉的量子化学研究

Studies on 1,3-diphenyl-5-(9-pnenanthrenyl)-2-pyrazoline (TAP) were carried out using ab initio method at RHF/6-31G(d,p) level. The equilibrium geometries were optimized and the harmonic vibrational frequencies were calculated. The frontier molecular orbital characteristics have been analyzed systematically and the electronic transition mechanism has been studied. Using ZINDO/CI methods, the 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.