A pyrazolone based novel Schiff base, 4-(4-benzyloxybenzalidene) amino-2,3-dimethyl-1-phenyl-3-pyrazolo-5-one (L) was synthesized by appropriate synthetic route. It was characterized by elemental-, SCXRD-, FT-IR-, UV/Vis-, ESI-MS-, and Thermogravimetric analyses. Density Functional Theory (DFT) calculations were carried out to obtain the ground state optimized geometry of the molecule using the B3LYP method and the 6-311++G(d,p) Basis set. Calculated geometrical parameters and spectroscopic information agreed well with the single crystal X-ray data. Reactivity (Fukui functions), electronic properties (HOMO-LUMO) and surface properties (MEP and Hirshfeld) were also studied to establish the nature of the electrophilic- and nucleophilic sites and the interactions within the crystal structure of the compound. UV–Vis spectral- and molecular orbital distribution analyses ensured the UV filter activity of the compound. The computed hyperpolarizability showed that the compound might be used for non-linear optical (NLO) applications in the near future.

通过适当的合成路线合成了基于吡唑啉酮的新型席夫碱，4-（4-苄氧基苯甲叉基）氨基-2，3-二甲基-1-苯基-3-吡唑并-5-酮（L）。它通过元素分析，SCXRD分析，FT-IR分析，UV / Vis分析，ESI-MS分析和热重分析进行了表征。使用B3LYP方法和6-311 ++ G（d，p）基础集进行了密度泛函理论（DFT）计算以获得分子的基态优化几何形状。计算的几​​何参数和光谱信息与单晶X射线数据非常吻合。还研究了反应性（福井功能），电子性质（HOMO-LUMO）和表面性质（MEP和Hirshfeld），以确定亲电子和亲核位点的性质以及化合物晶体结构内的相互作用。UV-Vis光谱和分子轨道分布分析确保了化合物的UV过滤活性。计算出的超极化率表明该化合物可能在不久的将来用于非线性光学（NLO）应用。