We have developed a solvent- and catalyst-free cyclization reaction for the synthesis of 1-arylidenamino-2,4-disubstituted-2-imidazoline-5-ones under neat conditions. The new synthetic procedure is efficient and green in nature. All synthesized compounds were obtained in good yields (70–78%) and have been characterized by ¹H and ¹³C NMR spectroscopy. The structure of compound 2d was characterized crystallographically using a single crystal X-Ray diffractometer. Compound 2d was found to crystallize in the triclinic space group P-1 with Z = 2. Moreover, the Frontier Molecular Orbitals (FMOs), the global chemical reactivity descriptors, and the molecular Electrostatic Potential (MEP) of 2d have been calculated at B3LYP/6-31G(d,p) level of theory.

我们已经开发了一种无溶剂和无催化剂的环化反应，用于在纯净条件下合成1-arylidenamino-2,4-dipropyl-2-imidazoline-5-ones。新的合成程序高效且绿色。所有合成的化合物均以良好的收率（70-78％）获得，并通过¹ H和¹³ C NMR光谱进行了表征。使用单晶X射线衍射仪在晶体学上表征化合物2d的结构。化合物2d中被发现的三斜晶系空间群结晶P-1与Z = 2。此外，塞上分子轨道（FMOs），全球化学反应性描述符，和分子静电势（MEP）2D 在理论上以B3LYP / 6-31G（d，p）水平进行计算。