Synthesis, Crystal Structure, and DFT Study of Ethyl 6-Chloro-3-fluoroimidazo1,2-bpyridazine-2-carboxylate

摘要

Abstract Imidazo1,2-bpyridazine derivatives have good biological activity and have been widely studied in drug molecules. In this study, a new compound, ethyl 6-chloro-3-fluoroimidazo1,2-bpyridazine-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.