Acta Phys. -Chim. Sin. ›› 1988, Vol. 4 ›› Issue (02): 117-122.doi: 10.3866/PKU.WHXB19880202

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ANALYSIS OF CRYSTAL PACKING FOR TCNQ COMPLEXES

Jian Minxie*; Fu Heng; Tang Youqi;
Xu Xiaojie   

  1. Institute of Chemistry; Academia Sinica; Beijing
    Institute of Physical Chemistry; Peking University
  • Received:1986-07-26 Revised:1987-03-20 Published:1988-04-15
  • Contact: Jian Minxie

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Abstract: This paper deals with 1-N-methyl-cinnoline TCNQ complex(1-N-M_(ci) TCNQ_2) and 2-N-methyl-cinnoline TCNQ complex(2-N-M_(ci) TCNQ_2).The molecular packing analyses of both complex crystals were performanced by using. OPEC program. The potential energies of 1-N-M_(ci) TCNQ_2 and 2-N-M_(ci) TCNQ_2 are -70.194 kcal mol~(-1) and -66.945 kcal mol~(-1), respectively. The result shows that the less anisotropy in dimensions of planar dondor molecules is, the less effect on the arrangement of TCNQ and the more favourable for TCNQ molecules to arrange in one-dimensional column there is.