Abstract

A pyrazole ring derivative 5-(4-fluorophenyl)-1H pyrazole-3-amine was synthesized. The title compound was characterized by ¹H NMR, ¹³C NMR, MS, FT-IR, and single crystal X-ray diffraction. The optimized molecular crystal structure was determined by B3LYP/6-311 + G(2d, p) functional method and based on density functional theory (DFT) calculation. Hirshfeld surface analysis illustrates the study of non-covalent interactions in the title compound. The molecular electrostatic potential (MEP) and major molecular orbitals (FMOs) of the title compounds were analyzed by computational method. Finally, infrared vibration analysis was performed on the target compound.

摘要

合成了吡唑环衍生物5-(4-氟苯基)-1H吡唑-3-胺。^通过1 H NMR、¹³ C NMR、MS、FT-IR 和单晶 X 射线衍射对标题化合物进行表征。通过B3LYP/6-311 + G(2d, p)泛函方法并基于密度泛函理论(DFT)计算确定了优化的分子晶体结构。赫什菲尔德表面分析说明了标题化合物中非共价相互作用的研究。通过计算方法分析了标题化合物的分子静电势（MEP）和主分子轨道（FMO）。最后对目标化合物进行红外振动分析。