化学
超分子化学
结晶学
氢键
分子内力
分子间力
分子中的原子
共价键
分子
Crystal(编程语言)
晶体结构
非共价相互作用
单晶
立体化学
有机化学
计算机科学
程序设计语言
作者
Pratik Dey,Samiul Islam,Prantika Das,Saikat Kumar Seth
标识
DOI:10.1016/j.molstruc.2023.136820
摘要
Two trimethylenedipyridine co-crystals, [(TMDP)·(H2OBA)] (1) and [(TMDP)·(SUC)] (2) [TMDP = 4, 4′-trimethylenedipyridine, H2OBA = 4,4′-oxybis(benzoic acid), and SUC = succinic acid) were designed, synthesized and their single crystals were grown by slow evaporation technique. The grown crystals were characterized by elemental analysis and UV–Vis spectroscopic technique, and the structures of the grown crystals were elucidated using single-crystal X-ray diffraction analysis. Supramolecular assemblies of co-crystal (1) are stabilized through several intermolecular hydrogen bonds such as O‒H···N, C‒H···O, C‒H···π, as well as π···π interactions whereas for co-crystal (2) only intramolecular hydrogen bonding interaction, O‒H···N is responsible for stabilization of supramolecular network. Hirshfeld surfaces were used to gain additional insight into non-covalent interactions in molecular crystals, and 2D fingerprint plots provided a quantitative analysis of different non-covalent interactions in the crystal structures. The interaction energies of the molecular pairs, as well as the lattice energies of the crystal structures, have been studied using the PIXEL method. The nature and strength of the non-covalent interactions at their (3, –1) bond critical points (BCPs) have been explored using Bader's quantum theory of "Atoms in Molecules" (QTAIM). The non-covalent interactions were further characterized through the NCI plots.
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