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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis
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Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis

机译：质子转移化合物的分子间相互作用：合成，晶体结构和Hirshfeld表面分析

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摘要

Three new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate (1), (C_8H_(10)NO_2~+ClO_4~-), 4-(ammoniomethyl)carboxybenzene nitrate (2), (C_8H_(10)NO_2~+NO_3~-), and 4-(ammoniomethyl)carboxybenzene perchlorate (3), (C_8H_(10)NO_2~+ClO_4~-)], have been synthesized, their IR modes of vibrations have been assigned and their crystal structures studied by means of singlecrystal X-ray diffraction. Their asymmetric units consist of one cation and one anion for both compounds (1) and (2). However, the crystal structure of compound (3) is based on a pair of cations and a pair of anions in its asymmetric unit. The three-dimensional Hirshfeld surface analysis and the two-dimensional fingerprint maps revealed that the three structures are dominated by H· · ·O/ O· · ·H and H· · ·H contacts. The strongest hydrogen-bonding interactions are associated with O-H· · ·O and N-H· · ·O constituting the highest fraction of approximately 50%, followed by those of the H· · ·H type contributing 20%. Other close contacts are also present, including weak C· · ·H/H· · ·C contacts (with about 10%).
机译：三种新的质子转移化合物，[2-铵-5-甲基羧基苯高氯酸盐（1），（C_8H_（10）NO_2〜+ ClO_4〜-），4-（铵甲基）羧基苯硝酸盐（2），（C_8H_（10）NO_2〜合成了+ NO_3〜-）和4-（氨甲基）羧苯高氯酸盐（3）（C_8H_（10）NO_2〜+ ClO_4〜-）]，确定了它们的IR振动模式，并通过对其结构进行了研究。单晶X射线衍射的手段。对于化合物（1）和（2），它们的不对称单元由一个阳离子和一个阴离子组成。然而，化合物（3）的晶体结构基于其不对称单元中的一对阳离子和一对阴离子。三维Hirshfeld表面分析和二维指纹图谱表明，这三种结构主要由H···O / O···H和H···H接触占据。氢键相互作用最强的是O-H···O和N-H···O，占最高比例，约为50％，其次是H···H型，占20％。还存在其他紧密接触，包括弱C···H / H···C接触（约10％）。

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