Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (09): 780-785.doi: 10.3866/PKU.WHXB19960903

• ARTICLE • Previous Articles     Next Articles

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

Guo Jian-Xin,Zhang qi-Yuan   

  1. Institute of Chemistry,Academia Sinica,State Key Lab. for Strucutral Chemistry of Unstable and Stable Species,Beijing 100080
  • Received:1996-02-22 Revised:1996-04-20 Published:1996-09-15
  • Contact: Zhang qi-Yuan

Abstract:

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 off 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.

Key words: 2-pyrazoline compound;Electron transfer, Molecular structure, The first excited singlet state