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Experimental and theoretical studies of molecular complexes of theophylline with some phenylboronic acids

机译：茶碱与某些苯硼酸分子配合物的实验和理论研究

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摘要

Molecular complexes of the active pharmaceutical ingredient (API) theophylline, 1 with 4-halophenylboronic acids [4-chlorophenylboronic acid (a), 4-bromophenylboronic acid (b), 4-iodophenylboronic acid (c)], 4-hydroxyphenylboronic acid (d) and 1,4-phenylene-bis-boronic acid (e) have been reported. The complexes were characterized and analysed using the intensity data obtained by X-ray diffraction techniques. All the halo substituted boronic acid complexes are found to be isostructural (1.a, 1.b and 1.c) irrespective of the variations in size and electronegativity of halogen atoms while complexes with non-halogenated boronic acids, 1.d and 1.e, show distinctly different features between themselves as well as with that of 1.a-c, both in two and three-dimensional arrangements. Complexes 1.a-c are noted to be crystallized in the form of sheet structures, which are stacked in three dimensional arrangements, while channels and square grid networks are observed in 1.d and 1.e, respectively. Further the homomeric and heteromeric interactions which occur in the complexes have been analysed by a DFT-D3 method.
机译：活性药物成分（API）茶碱与1-4-卤代苯基硼酸[4-氯苯基硼酸（a），4-溴苯基硼酸（b），4-碘苯基硼酸（c）]，4-羟基苯基硼酸（d）的分子复合物）和1,4-亚苯基双硼酸（e）的报道。使用通过X射线衍射技术获得的强度数据对复合物进行表征和分析。发现所有卤素取代的硼酸配合物都是同构的（1.a，1.b和1.c），而与卤素原子与非卤代硼酸1.d和1的配合物的大小和电负性无关。 .e在二维和三维排列中，它们之间以及与1.ac都显示出明显不同的特征。注意到络合物1.a-c以片状结构形式结晶，其以三维排列堆叠，而在1.d和1.e中分别观察到通道和方格网。此外，已经通过DFT-D3方法分析了复合物中发生的同聚和异聚相互作用。

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