COMPUTATIONAL ANALYSIS OF STRUCTURING 3,6-BIS(4-BUTYLPHENYL)PYRIDAZINE

被引：0
|
作者：
Prosochkina, T. R.
Shestakova, R. G.
Kichatov, K. G.
Kantor, E. A.
机构：
来源：
IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA I KHIMICHESKAYA TEKHNOLOGIYA | 2014年 / 57卷 / 01期
关键词：
mesophase; structuring; computer simulation; intermolecular interactions; dimers; quantum chemistry; translation rigidity;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The computer simulation of 3,6-Bis(4-butylphenyl)pyridazine structure was carried out. The probability of each configuration of dimers (stacking, in-plane and terminal) was revealed. The estimation of relative probability of various configurations of investigated dimers was carried out and the value of the translation rigidity of molecules in dimers was calculated. This parameter is compared with the liquid crystal properties.
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页码：27 / +
页数：6
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