物理化学学报 >> 1988, Vol. 4 >> Issue (02): 117-122.doi: 10.3866/PKU.WHXB19880202

研究论文 上一篇    下一篇

N-甲基-苯并哒嗪TCNQ复合物的晶体堆积分析

钱民协; 傅亨; 唐有祺; 徐小杰   

  1. 中国科学院化学研究所; 北京大学物理化学研究所 北京
  • 收稿日期:1986-07-26 修回日期:1987-03-20 发布日期:1988-04-15
  • 通讯作者: 钱民协

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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摘要： 本文对1-N-甲基-苯并哒嗪TCNQ复合物(1-N-M_(ci) TCNQ_2)和2-N-甲基-苯并哒嗪TCNQ复合物(2-N-M_(ci) TCNQ_2)的晶体中排列进行堆积分析, 采用OPEC程序计算它们的堆积能。1-N-M_(ci) TCNQ_2的堆积能为-70.194 kcal mol~(-1), 2-N-M_(ci) TCNQ_2的堆积能为-66.945 kcal mol~(-1)。结果表明, 在这两种TCNQ复合物中, 给体分子的各向尺寸的差异小, 则对TCNQ排列的影响小, 有利于TCNQ分子排列成一维的柱子。

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.