A.E. Favorsky Irkutsk Institute of Chemistry Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Street, 664033, Irkutsk, Russian Federation.
J Mol Model. 2023 Apr 12;29(5):136. doi: 10.1007/s00894-023-05549-w.
At present, sulfonamides and their metal complexes have received a new impetus for development. Of particular interest is the study of molecular and crystal structures, which takes into account weak non-valent interactions. Despite the low energy of such interactions, in many cases, they act collectively, and the sum of their actions can play a significant role. As a result, the spectrum of medical and biological activity of new metal complexes is expanded. In this regard, the synthesis and study of the molecular and crystal structure of sulfonamides and their metal complexes is of undoubted relevance. In this work, we studied non-valent intra- and intermolecular interactions in ligands of sulfonamide-substituted imidazo[2,1-b]thiazoles and their previously unknown complexes with CuCl. The performed analysis of the data obtained by X-ray diffraction analysis made it possible to establish the intramolecular π-stacking interaction in imidazothiazole ligands, which is retained in their complexes with CuCl. Within the framework of QTAIM topological analysis of electron density and DORI analysis, stereoelectronic and topological structures were studied. In the complexes, tetral, chalcogen, and pnycogen new interligand non-valent interactions were established. The energies of all established types of non-valent interactions have been calculated, and their comparative evaluation has been made.
X-ray data of new arylsulfonylamino-substituted derivatives of imidazo[2,1-b]thiazoles and their metal complexes with CuCl have been studied. To determine the theoretical prerequisites for the occurrence of π-stacking in the molecules under study, the QTAIM method was used in the framework of the DFT/B3LYP/6-311 + G(d) calculation using the GAUSSIAN 09 program. In addition, the DORI electron density region overlap indicator and the Multiwfn program were used to analyze non-valent interactions.
目前，磺胺类药物及其金属配合物的发展受到了新的推动。特别有趣的是对分子和晶体结构的研究，其中考虑了弱非键相互作用。尽管这些相互作用的能量较低，但在许多情况下，它们会集体作用，其作用的总和可以发挥重要作用。因此，新金属配合物的医疗和生物活性谱得到了扩展。在这方面，磺胺取代的咪唑并[2,1-b]噻唑及其金属配合物的合成和研究具有毋庸置疑的相关性。在这项工作中，我们研究了磺胺取代的咪唑并[2,1-b]噻唑配体及其与 CuCl 先前未知的配合物中的非键内和分子间相互作用。通过 X 射线衍射分析获得的数据的分析使得能够在其与 CuCl 的配合物中保留咪唑并噻唑配体中的分子内π堆积相互作用。在 QTAIM 电子密度拓扑分析和 DORI 分析的框架内，研究了立体电子和拓扑结构。在配合物中，建立了四元、硫属和 pnycogen 新的配体间非键相互作用。计算了所有已建立类型的非键相互作用的能量，并对其进行了比较评估。
研究了新型芳基磺酰氨基取代的咪唑并[2,1-b]噻唑衍生物及其与 CuCl 的金属配合物的 X 射线数据。为了确定研究分子中π堆积发生的理论前提，使用 DFT/B3LYP/6-311 + G(d)计算方法，在 GAUSSIAN 09 程序中使用 QTAIM 方法。此外，还使用了 DORI 电子密度区域重叠指标和 Multiwfn 程序来分析非键相互作用。
