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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。
In this paper, the crystal structure of 1-N-methyl-benzopyridazine TCNQ complex (1-N-M_ (ci) TCNQ_2) and 2-N-methyl-benzopyridazine TCNQ complex ) TCNQ_2) in the crystal array for stacking analysis using OPEC program to calculate their stacking energy. The stacking energy of 1-N-M_ (ci) TCNQ_2 is -70.194 kcal mol -1, and that of 2-N-M_ (ci) TCNQ_2 is -66.945 kcal mol -1. The results show that the small difference in the size of the donor molecules in the two TCNQ complexes has a small effect on the arrangement of TCNQs and facilitates the arrangement of TCNQ molecules into one-dimensional columns.