二苯基-2-吡唑啉等分子内电子转移的研究

Study of the Intramolecular Electron Transfer of Diphenyl-2-pyrazoline Compounds

对2-吡唑啉、二苯基-2-吡唑啉及其硝基取代衍生物的基态和第一单重激发态的分子构型及电子结构进行了计算．结果表明，基态时由于N1原子上孤对电子的存在使吡唑啉母体环上诸原子不在同一个平面上，1位和3位取代苯环与母体环非共平面；激发态时，1，o-DPP的1位苯环和3，o-DPP的3位苯环分别与母体环互相垂直．其余分子在激发态时取代苯环与母体环均接近于共平面.电子受激发时，从N1原子转移到苯环上．对于1，o-DPP和3，o-DPP，弛豫后电子不发生再转移．对于其它体系，弛豫后电子再转移到N2－C3之间．

The molecular geometry and the electronic structure of 2-pyrazoline(PZL),1,3-biphenyl-2-pyrazoline (DPP) and their nitro derivatives are calculated. The results show that atoms in PZL ring in ground state are not located in a common plane because of the existence of the lone electron-pair at atom N1, and the benzene rings at 1-position and 3-position deviate of f the plane of PZL ring. For the excited states of 1,o-DPP and 3,o-DPP, the corresponding benzene rings are perpendicular to the PZL ring, and the electrons are transfered from N1 to the corresponding benzene rings. For the excited states of other cases, the benzene rings are nearly in the same plane as that of PZL ring, and the electron are transfered from N1 to the position between N2-C3.