【摘要】 脲类及其衍生物在化学、农业、医学等多个领域有重要用途。而芳基脲类化合物是一类重要的医药化工中间体,本文经酰化和氧化两步反应制备3-叔丁基-1-（3-羟基苯基）脲,并于室温下经溶剂挥发法获得其单晶体,对晶体的堆积及分子间作用模式进行了分析。其结构经核磁共振氢谱（¹H NMR）、红外光谱（FT-IR）、核磁共振碳谱(¹³C NMR)、质谱MS和X射线单晶衍射等方法确证,在B3LYP/6-311+G（2d, p）模式下使用密度泛函理论（DFT）进行了最优结构以及前沿轨道能量计算,对比了晶体与理论计算的分子结构。结果表明,经DFT优化的分子结构与X-射线单晶衍射确定的晶体结构基本一致,该化合物为单斜方P2₁/n空间群,晶胞参数为a=1.181 42（6） nm,b=1.762 00（8） nm,c=1.179 02（5） nm,Z=8。更多还原

【Abstract】 Urea and its derivatives have a long history of applications in chemistry, agriculture and medicine. The aryl urea derivative, which plays a crucial role in medicinal fields and chemistry as intermediates. The title compound, 3-tert-butyl-1-（3-hydroxyphenyl）urea was synthesized by amidation and oxygenation two-step reaction, and it′s single crystal was obtained by solvent evaporation at room temperature. The crystal stacking and the mode of intermolecular interaction were analyzed and the structure was confirmed by ¹H NMR, FT-IR, ¹³C NMR, MS and X-ray single crystal diffraction. In addition, the optimal structure and frontier orbital energy were calculated through the density functional theory（DFT） by using B3 LYP method with the 6-311+G（2 d, p） basis set and the molecular structure of the crystal was compared with the theoretical calculation. The result indicates that the crystal structure by the X-ray diffraction is very close to the molecular structure optimized by DFT. What′s more, the crystal structure of 1 shows that the intermolecular packing is stabilized by hydrogen bondings and the vander Waals forces, and hydrogen bonding is one of the vital factors in the crystal stability. The crystals of 3-tert-butyl-1-（3-hydroxyphenyl）urea belong to the monorhombic system with space group is P2₁/n and the cell parameters are a=1.181 42（6） nm, b=1.762 00（8） nm, c=1.179 02（5） nm, Z=8.更多还原