Abstract

Imidazo[1,2-b]pyridazine derivatives have good biological activity and have been widely studied in drug molecules. In this study, a new compound, ethyl 6-chloro-3-fluoroimidazo[1,2-b]pyridazine-2-carboxylate, was synthesized. The title compound was characterized by spectroscopic techniques. Its single crystal was confirmed using X-ray diffraction (XRD). The optimized molecular crystal structures were determined on the basis of density functional theory (DFT) calculations using B3LYP/6-311+G(2d,p) functional. Compared with X-ray diffraction data, the results were consistent. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMOs) analyses of the title compound were preformed using computational methods. Infrared vibrational analysis of the target compound was also conducted.

中文翻译：

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6-氯-3-氟咪唑并[1,2-b]哒嗪-2-甲酸乙酯的合成、晶体结构和DFT研究

摘要

咪唑并[1,2- b ]哒嗪衍生物具有良好的生物活性，在药物分子中得到了广泛的研究。在这项研究中，一种新的化合物，乙基6-氯-3-氟咪唑[1,2- b]合成了2-羧酸哒嗪。通过光谱技术对标题化合物进行表征。使用X射线衍射(XRD)证实其单晶。优化的分子晶体结构是根据使用 B3LYP/6-311+G(2d,p) 泛函的密度泛函理论 (DFT) 计算确定的。与X射线衍射数据相比，结果一致。使用计算方法对标题化合物进行分子静电势（MEP）和前沿分子轨道（FMO）分析。还对目标化合物进行了红外振动分析。