Abstract

1-Cyclopentyl-3-(3-hydroxyphenyl)urea is a urea derivative that is critical in several ways. This compound was synthesized via two-step substitution (nucleophilic, electrophilic) and one-step oxidation and was characterized by ¹H NMR, ¹³C NMR, FT-IR, MS, and single-crystal X-ray diffraction. The compound was optimized by DFT, and the results were compared with X-ray diffraction data. The DFT-optimized structure was consistent with the single-crystal structure determined by single-crystal X-ray diffraction. In addition, the frontier molecular orbitals were calculated to reveal the structural features and physicochemical properties of the molecules.

摘要

1-Cyclopentyl-3-(3-hydroxyphenyl)urea 是一种尿素衍生物，它在几个方面都很重要。该化合物通过两步取代（亲核、亲电）和一步氧化合成，并通过¹ H NMR、¹³ C NMR、FT-IR、MS 和单晶 X 射线衍射对其进行了表征。通过DFT对该化合物进行优化，并将结果与​​X射线衍射数据进行比较。DFT 优化结构与单晶 X 射线衍射确定的单晶结构一致。此外，还计算了前沿分子轨道以揭示分子的结构特征和物理化学性质。