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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride
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Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride

机译：1,2-二取代苯并咪唑鎓氯化物的晶体结构和紫外光谱

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摘要

1-(2-Hy-droxy-benz-yl)-2-(2-hy-droxy-phen-yl)-1H-benzimidazol-3-ium chloride, C20H17N2O2+·Cl?, was prepared by reaction of salicyl-aldehyde with o-phenyl-enedi-amine in the presence of tri-methyl-silyl chloride acting as a source of HCl. As a result of steric hindrance, the cation in the crystal is far from planar: the benzimidazole ring system makes dihedral angles of 55.49?(9) and 81.36?(8)° with the planes of the phenolic groups. The crystal packing is dominated by O—H?Cl and N—H?Cl hydrogen bonds, which link the cations and anions into four-membered rings and then into chains along [100]. The title compound exhibits two transitions in the UV region, which are revealed in the solid state and solution spectra as an absorption maximum at 280?nm and a shoulder at 320?nm. According to the results of TD–DFT calculation, both transitions have a π–π* nature and the mol-ecular orbitals involved in these transitions are mostly localized on the benzimidazole ring system and on the phenyl ring attached to it at the 2-position.
机译：通过水杨醛反应制得1-（2-羟基-苯甲酰基）-2-（2-羟基-苯甲酰基）-1H-苯并咪唑-3-氯化铵，C20H17N2O2 +·Cl2。在三甲基甲硅烷基氯的存在下，用邻苯基二烯胺与HCl混合。由于空间位阻，晶体中的阳离子远离平面：苯并咪唑环系统与酚基平面的二面角为55.49°（9）和81.36°（8）°。晶体堆积主要由OHCl和NHCl氢键组成，氢键将阳离子和阴离子连接成四元环，然后沿[100]键合。标题化合物在紫外区表现出两个跃迁，在固态和溶液光谱中显示为在280nm处具有最大吸收，在320nm处具有肩峰。根据TD–DFT计算的结果，两个跃迁均具有π–π *性质，并且这些跃迁中涉及的分子轨道大多位于苯并咪唑环系统及其2位上与其相连的苯环上。

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