Abstract

The 7-azaindoles derivatives, as a major category of compounds, show a widespread of biological activities. The compound 5-bromo-1-tosyl-1H-pyrrolo[2,3-b]pyridine (1) was obtained by one-step substitution reaction. In the meantime, the structure of compound 1 was confirmed by ¹H NMR, ¹³C NMR, FTIR and X-ray diffraction. The optimized molecular crystal structure was preliminarily determined by using density functional theory (DFT) and compared with the X-ray diffraction values. In addition, more physical and chemical properties of compound 1 have been studied by further studying the molecular electrostatic potential and frontier molecular orbital of compound 1.

中文翻译：

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5-溴-1-甲苯磺酰基-1H-吡咯并[2,3-b]吡啶的合成、晶体结构和DFT研究

摘要

7-氮杂吲哚衍生物作为一类主要化合物，表现出广泛的生物活性。通过一步取代反应得到化合物5-溴-1-甲苯磺酰基-1H-吡咯并[2,3- b ]吡啶( 1 )。同时，通过¹ H NMR、¹³ C NMR、FTIR和X射线衍射证实了化合物1的结构。利用密度泛函理论（DFT）初步确定了优化后的分子晶体结构，并与X射线衍射值进行了比较。此外，化合物1的更多理化性质通过进一步研究化合物1的分子静电势和前沿分子轨道，得到了结论。