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The crystal structures of 1-(polyfluorophenylmethyl)-3-methylimidazolium bromide salts
Journal of Fluorine Chemistry ( IF 1.9 ) Pub Date : 2020-05-16 , DOI: 10.1016/j.jfluchem.2020.109556
Andrew C. Marr , Graham C. Saunders , Hayden Thomas

The crystal structures of 1-(2,3,5,6-tetrafluorophenylmethyl)-3-methylimidazolium bromide (2), 1-(2,3,4,5-tetrafluorophenylmethyl)-3-methylimidazolium bromide (3), 1-(2,4,6-trifluorophenylmethyl)-3-methylimidazolium bromide (4) and 1-(2,3,6-trifluorophenylmethyl)-3-methylimidazolium bromide (5) have been determined. The structures contain non-covalent interactions: hydrogen bonding, anion–π and π–π stacking interactions. The strengths of these interactions have been calculated using DFT. The structures and interactions are compared with those of 1-(2,3,4,5,6-pentafluorophenylmethyl)-3-methylimidazolium bromide (1) and 1-(2,6-difluorophenylmethyl)-3-methylimidazolium bromide (6).



中文翻译:

1-(多氟苯基甲基)-3-甲基咪唑鎓溴化物盐的晶体结构

1-(2,3,5,6-四氟苯基甲基)-3-甲基咪唑鎓溴化物(2),1-(2,3,4,5-四氟苯基甲基)-3-甲基咪唑鎓溴化物(3),1-的晶体结构已经确定了(2,4,6-三氟苯基甲基)-3-甲基咪唑鎓溴化物(4)和1-(2,3,6-三氟苯基甲基)-3-甲基咪唑鎓溴化物(5)。结构包含非共价相互作用:氢键,阴离子-π和π-π堆积相互作用。这些相互作用的强度已使用DFT计算得出。将结构和相互作用与1-(2,3,4,5,6-五氟苯基甲基)-3-甲基咪唑鎓溴化物(1)和1-(2,6-二氟苯基甲基)-3-甲基咪唑鎓溴化物(6)比较。

更新日期:2020-05-16
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