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Synthesis, structural elucidation, characterization and theoretical DFT study of 1-(o-tolyl)biguanidium chloride.
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-05-18 , DOI: 10.1107/s2053229620006336 Kamel Kaabi 1 , Kacem Klai 1 , Emmanuel Wenger 2 , Christian Jelsch 2 , Frédéric Lefebvre 3 , Cherif Ben Nasr 1
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-05-18 , DOI: 10.1107/s2053229620006336 Kamel Kaabi 1 , Kacem Klai 1 , Emmanuel Wenger 2 , Christian Jelsch 2 , Frédéric Lefebvre 3 , Cherif Ben Nasr 1
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The structure of the new salt 1‐(o‐tolyl)biguanidium chloride, C9H14N5+·Cl−, has been determined by single‐crystal X‐ray diffraction. The salt crystallizes in the monoclinic space group C2/c. In this structure, the chloride and biguanidium hydrophilic ions are mostly connected to each other via N—H…N and N—H…Cl hydrogen bonds to form layers parallel to the ab plane around y = 
and y = 
. The 2‐methylbenzyl groups form layers between these layers around y = 0 and y = 
, with the methyl group forming C—H…π interactions with the aromatic ring. Intermolecular interactions on the Hirshfeld surface were investigated in terms of contact enrichment and electrostatic energy, and confirm the role of strong hydrogen bonds along with hydrophobic interactions. A correlation between electrostatic energy and contact enrichment is found only for the strongly attractive (N—H…Cl−) and repulsive contacts. Electrostatic energies between ions reveal that the interacting biguanidium cation pairs are repulsive and that the crystal is maintained by attractive cation…Cl− dimers. The vibrational absorption bands were identified by IR spectroscopy.
中文翻译：
1-（邻甲苯基）双胍鎓氯化物的合成，结构解析，表征和理论DFT研究。
新盐的结构1-（ø甲苯基）氯化biguanidium，C 9 ħ 14 ñ 5 + ·氯- ，已经通过单晶X射线衍射来确定。盐在单斜空间群C 2 / c中结晶。在这种结构中，氯化物和双胍的亲水性离子主要通过NH…N和NH…Cl氢键相互连接，形成平行于y =和y =的ab平面的层。2-甲基苄基在y = 0和y =周围的这些层之间形成一层，其中的甲基与芳香环形成CH–H…π相互作用。根据接触富集和静电能研究了Hirshfeld表面的分子间相互作用，并证实了强氢键和疏水相互作用的作用。静电能量和接触富集之间的相关性仅针对具有巨大吸引力（N-H ...氯发现-和排斥接触）。离子之间的静电能量揭示相互作用biguanidium阳离子对是肮脏和该晶体是通过有吸引力的阳离子...氯维护-二聚体。通过IR光谱鉴定振动吸收带。
更新日期：2020-05-18
and y = . The 2‐methylbenzyl groups form layers between these layers around y = 0 and y = , with the methyl group forming C—H…π interactions with the aromatic ring. Intermolecular interactions on the Hirshfeld surface were investigated in terms of contact enrichment and electrostatic energy, and confirm the role of strong hydrogen bonds along with hydrophobic interactions. A correlation between electrostatic energy and contact enrichment is found only for the strongly attractive (N—H…Cl−) and repulsive contacts. Electrostatic energies between ions reveal that the interacting biguanidium cation pairs are repulsive and that the crystal is maintained by attractive cation…Cl− dimers. The vibrational absorption bands were identified by IR spectroscopy.
中文翻译：
1-（邻甲苯基）双胍鎓氯化物的合成，结构解析，表征和理论DFT研究。
新盐的结构1-（ø甲苯基）氯化biguanidium，C 9 ħ 14 ñ 5 + ·氯- ，已经通过单晶X射线衍射来确定。盐在单斜空间群C 2 / c中结晶。在这种结构中，氯化物和双胍的亲水性离子主要通过NH…N和NH…Cl氢键相互连接，形成平行于y =和y =的ab平面的层。2-甲基苄基在y = 0和y =周围的这些层之间形成一层
，其中的甲基与芳香环形成CH–H…π相互作用。根据接触富集和静电能研究了Hirshfeld表面的分子间相互作用，并证实了强氢键和疏水相互作用的作用。静电能量和接触富集之间的相关性仅针对具有巨大吸引力（N-H ...氯发现-和排斥接触）。离子之间的静电能量揭示相互作用biguanidium阳离子对是肮脏和该晶体是通过有吸引力的阳离子...氯维护-二聚体。通过IR光谱鉴定振动吸收带。
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