Acta Phys. -Chim. Sin. ›› 1989, Vol. 5 ›› Issue (01): 50-55.doi: 10.3866/PKU.WHXB19890111

• ARTICLE • Previous Articles     Next Articles

The Band Structures and Electric Properties of the Chargetransfer Complexes 1-N-Methyl-Cinnoline TCNQ2 and 2-N-Methyl-Cinnoline TCNQ2

Qian Min-Xie;Shi Yan-Yang;Fu Heng;Tang You-Qi;Xu Xiao-Jie   

  1. Institute of Chemistry, Institute of Electronics, Academia Sinica, Beijing; Institute of Physical Chemistry, Peking University, Beijing
  • Received:1987-05-07 Revised:1988-02-22 Published:1989-02-15
  • Contact: Qian Min-Xie

Abstract: The band structures of two isomeric complexes 1-N-Mci TCNQ_2 and 2-N-Mci TCNQ_2 are calculated with the tight-binding approximation based on the extended Hckle method. The negative charges of TCNQ species in both complexes are estimated by calculating harmonic oscillator stabilization energy with using their geometry directly. The results show that the donor N-Mci has no effect on the front orhitals of band structure in one-dimensional systems. The geometry of 1-N-Mci is different from 2-N-Mci, which concerns with the crystal packing energy and effects on the arrangement of TCNQ species. Consequently, there are the different packing modes of TCNQ species and the different band structures. In 1-N-Mci TCNQ_2 complexe the .....