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吡啶-2-甲酰胺与一系列具有不同碳链的烷基二羧酸的共结晶:晶体结构、光谱学及 Hirshfeld 分析

Co-crystallization of pyridine-2-carboxamide with a series of alkyl dicarboxylic acids with different carbon chain: crystal structure, spectroscopy and Hirshfeld analysis.

作者信息

Luo Yang-Hui, Sun Bai-Wang

机构信息

College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China.

College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2014;120:228-36. doi: 10.1016/j.saa.2013.09.144. Epub 2013 Oct 9.

Abstract

Three new co-crystals: pyridine-2-carboxamide-succinic acid (1), pyridine-2-carboxamide-glutaric acid (2) and pyridine-2-carboxamide-adipic acid (3) have been synthesized and characterized by single-crystal X-ray diffraction, TGA/DSC measurements, solid-state vibrational spectroscopy (IR and Raman) in this work. The investigation revealed that the carbon chain length of these alkyl acids changed the connecting motif of co-crystals 1-3 from trimer to 1D chain, and the formation of hydrogen bond interaction of pyridine-2-carboxamide with these alkyl acids lead to red shift of stretching vibration of NH2 and OH groups in IR and Raman spectra. We also studied Hirshfeld surface and UV properties of co-crystals 1-3, and we found that the carbon chain length lead to decrease of close intermolecular interactions, and the formation of hydrogen bond interaction lead to red shift of UV spectra.

摘要

本文合成了三种新型共晶体

吡啶 - 2 - 甲酰胺 - 琥珀酸(1)、吡啶 - 2 - 甲酰胺 - 戊二酸(2)和吡啶 - 2 - 甲酰胺 - 己二酸(3),并通过单晶X射线衍射、热重/差示扫描量热法测量、固态振动光谱(红外和拉曼)对其进行了表征。研究表明,这些烷基酸的碳链长度将共晶体1 - 3的连接模式从三聚体变为一维链,并且吡啶 - 2 - 甲酰胺与这些烷基酸形成的氢键相互作用导致红外和拉曼光谱中NH₂和OH基团的伸缩振动发生红移。我们还研究了共晶体1 - 3的 Hirshfeld 表面和紫外性质,发现碳链长度导致紧密分子间相互作用减少,而氢键相互作用的形成导致紫外光谱发生红移。

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