摘要
本文报道了2,3-二甲基吡嗪、2,5-二甲基吡嗪在相同条件下与3,5,6-三氯水杨酸制备共晶的方法,分别得到了2个共晶(共晶1-2)。通过单晶X-射线衍射(SXRD)表征并分析晶体结构和性质。进一步地,我们对晶体进行Hirshfeld表面和指纹图分析,研究共晶中的分子间作用力。结果表明,共晶1-2都是通过O-H…N强氢键相互作用协同其它弱接触作用,如卤键和π…π堆积作用,以形成稳定的结构。研究发现,不同取代位置的甲基取代基会导致共晶的键合方式和分子间作用力的差别,影响晶体结构的稳定性。
Co-crystal strategy for the precipitation of 3,5,6-trichlorosalicylic acid with methyl pyrazine derivatives 2,3-dimethyl pyrazine or 2,5-dimethyl pyrazine under the same condition has been reported,which resulted in the formation of two co-crystals(co-crystal 1-2),respectively.The crystal structures and properties were characterized and analyzed by X-ray diffraction analysis(SXRD).Further,The Hirshfeld surface and finger pattern analysis has been performed to illustrate the intermolecular interactions.The results revealed that O-H…N strong hydrogen bonding and other weaker interactions such as halogen bonding contacts andπ…πstacking participated in a cooperative way to stabilize the supramolecular structures.It was found that methyl substituents at different substitution positions would lead to the different bonding modes and intermolecular force of pyrazine derivative co-crystals,and affected the stability of crystal structure.
作者
印玉洁
李振杰
刘志华
陈晨
赵晓晴
王昆淼
孙伯旺
缪明明
Yin Yujie;Li Zhenjie;Liu Zhihua;Chen Chen;Zhao XiaoQing;Wang Kunmiao;Sun Bowang;Miao Mingming(Yunnan Key Laboratory of Tobacco Chemistry,Yunnan Kunming 650000;School of Pharmaceutical and Chemical Engineering,Chengxian College,Southeast University,Jiangsu Nanjing,210088;School of Chemistry and Chemical Engineering,Southeast University,Jiangsu Nanjing 211189)
出处
《化工时刊》
CAS
2020年第1期13-18,共6页
Chemical Industry Times
基金
云南省烟草化学重点实验室开放基金项目(2017539200340394)。
关键词
吡嗪衍生物
共晶
相互作用
pyrazine derivatives
co-crystal
interaction
