Abstract

4-methoxy-N-(2-methyl-5-nitrophenyl) benzamide (4MNMNPB) was synthesized by benzoylation method. 4MNMNPB is grown slowly evaporation technique DMSO as solvent and grown at ambient temperature. The molecular geometry of the 4MNMNPB molecule was optimized using DFT with the B3LYP/6-311++G (d, p) basis group and theoretical assessments were provided. The optical transmittance was measured within the 350–1000 nm regions and was found to be in good agreement with optical applications. The structural identification was performed by single crystal XRD, ¹H-NMR and ¹³C-NMR spectra investigations. TGA/DTA was used to confirm the crystal's thermal stability. Kurtz-Perry powder approach has applied to determine the relative SHG efficiency.

摘要

采用苯甲酰化法合成了4-甲氧基-N-(2-甲基-5-硝基苯基)苯甲酰胺(4MNMNPB)。4MNMNPB是以DMSO为溶剂缓慢蒸发技术在常温下生长。使用具有 B3LYP/6-311++G (d, p) 基组的 DFT 优化 4MNMNPB 分子的分子几何结构，并提供理论评估。在 350–1000 nm 区域内测量了光学透射率，发现与光学应用非常一致。通过单晶XRD、¹ H-NMR和¹³ C-NMR光谱研究进行结构鉴定。TGA/DTA 用于确认晶体的热稳定性。Kurtz-Perry 粉末方法已应用于确定相对 SHG 效率。