In current study, secondary ketamine derivatives (1–6) were synthesized through refluxing of 2-acetyl naphthalene, substituted phenyl and benzyl thiosemicarbazides solutions in ethanol. Different spectroscopic procedures like nuclear magnetic resonance (NMR), fourier transform infrared (FT-IR), and UV–Visible (UV–Vis) spectroscopy were used for the characterization of the synthesized compounds. Accompanying with experimental, DFT study was also made at M06/6-311 G (d,p) functional. A relative investigation of experimental and DFT spectroscopic outcomes expressed good harmony in results. Various kinds of analyses such as natural bond orbitals (NBOs), geometric optimization, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), UV–Vis, binding energy (E_b) and transition density matrix (TDM) were conducted to explore the non-linear optical (NLO) properties of secondary ketamine compounds. Interestingly, all the synthesized compounds expressed linear polarizability [⟨α⟩ = 416.71–429.91 a.u.], first hyperpolarizability (β_tot = 795.768–1201.321 a.u.), and second hyperpolarizability (γ_tot = 4.967–6.176 a.u.) values than that of standard urea molecule which illustrated them as efficient optoelectronic materials for hi-tech NLO applications.

在目前的研究中，仲氯胺酮衍生物（1-6）是通过2-乙酰基萘、取代苯基和苄基氨基硫脲溶液在乙醇中回流合成的。使用不同的光谱程序，如核磁共振 (NMR)、傅里叶变换红外 (FT-IR) 和紫外可见 (UV-Vis) 光谱来表征合成的化合物。伴随实验，还对M06/6-311 G(d,p)泛函进行了DFT研究。实验和 DFT 光谱结果的相关研究表明结果非常一致。各种分析，如自然键轨道 (NBO)、几何优化、分子静电势 (MEP)、前沿分子轨道 (FMO)、UV-Vis、结合能 ( E _b）和过渡密度矩阵（TDM）用于探索二级氯胺酮化合物的非线性光学（NLO）特性。有趣的是，所有合成的化合物均表现出与标准尿素相比的线性极化率 [⟨ α ⟩ = 416.71–429.91 au ]、第一超极化率 ( β _tot  = 795.768–1201.321 au ) 和第二超极化率 ( γ _tot  = 4.967–6.176 au ) 值分子，表明它们是用于高科技 NLO 应用的高效光电材料。