Tamilselvi V, Al-Mutairi Aamal A, Arivazhagan M, Manivel S, Gomha Sobhi M, Al-Hussain Sami A, Zaki Magdi E A, Elangovan Natarajan
Department of Physics, Pioneer Kumaraswamy College, Kanyakumari District, Nagercoil, 629 003, Tamil Nadu, India.
PG & Research Department of Physics, Government Arts College, Bharathidasan University, Trichy, 620 022, Tamilnadu, India.
J Fluoresc. 2025 Aug 22. doi: 10.1007/s10895-025-04479-5.
This work aims to synthesize 4-(((perfluorophenyl) methylene)amino)-N-(thiazol-2-yl) benzene sulfonamide (PFTH) and characterize it using various instrumental techniques such as UV-visible (UV-vis), fluorescence, Fourier-transform-infrared (FTIR), Raman, and nuclear magnetic resonance (NMR) spectroscopy analyses, respectively. The density functional theory (DFT) calculations have been performed using correlation-consistent polarized valence double-zeta (cc-pVDZ) basis sets and Becke, 3-parameter Lee-Yang-Parr (B3LYP) functionals, respectively. In this study, we used Gauge-Including Atomic Orbitals (GIAO) to determine the computational techniques for nuclear magnetic resonance (C NMR and H NMR) spectroscopy. The C-S bond lengths have been measured as follows: C24-S8 = 1.75 Å, C27-S28 = 1.73 Å, and C17-S20 = 1.77 Å, respectively. A higher absorption wavelength (307 nm) has been observed in the gas phase due to the solvent interaction. The synthesized PFTH displays two emission peaks at the excitation wavelengths of 356 nm and 648 nm, respectively, in DMSO solvent. The calculated energy gap of about ~ 7.6047 eV in the gas phase has been determined using frontier molecular orbital (FMO) analysis. The estimated value is comparatively lower than that in the solvent environments, such as water, chloroform, and DMSO. Electrophilic and nucleophilic regions are revealed by the molecular electrostatic potential (MEP) of the PFTH. The natural bond orbital (NBO) analysis of the PFTH compound at LP(2)S28→π∗(C24-N25) had the highest stabilization energy (E(2)) value of about 47.87 kcal/mol. Topological analyses such as electron localization function (ELF), localized orbital locator (LOL), and average localized ionization energy (ALIE), respectively, were conducted in this study. In addition, non-covalent interaction (NCI) and atoms in molecules (AIM) studies revealed that hydrogen bonds formed between C15-H31 and N25. A molecular docking study was also performed on the molecules, and the lowest binding energy was observed at - 6.67 kcal/mol.
本工作旨在合成4-(((全氟苯基)亚甲基)氨基)-N-(噻唑-2-基)苯磺酰胺(PFTH)，并分别使用紫外可见(UV-vis)、荧光、傅里叶变换红外(FTIR)、拉曼和核磁共振(NMR)光谱分析等各种仪器技术对其进行表征。分别使用相关一致极化价双ζ(cc-pVDZ)基组和Becke三参数Lee-Yang-Parr(B3LYP)泛函进行密度泛函理论(DFT)计算。在本研究中，我们使用含规范原子轨道(GIAO)来确定核磁共振(¹³C NMR和¹H NMR)光谱的计算技术。C-S键长测量如下：C24-S8 = 1.75 Å、C27-S28 = 1.73 Å和C17-S20 = 1.77 Å。由于溶剂相互作用，在气相中观察到更高的吸收波长(307 nm)。在DMSO溶剂中，合成的PFTH在激发波长分别为356 nm和648 nm时显示出两个发射峰。使用前沿分子轨道(FMO)分析确定气相中计算的能隙约为~7.6047 eV。估计值比水、氯仿和DMSO等溶剂环境中的值相对较低。PFTH的分子静电势(MEP)揭示了亲电和亲核区域。PFTH化合物在LP(2)S28→π∗(C24-N25)处的自然键轨道(NBO)分析具有约47.87 kcal/mol的最高稳定化能(E(2))值。本研究分别进行了电子定域函数(ELF)、定域轨道定位器(LOL)和平均定域电离能(ALIE)等拓扑分析。此外，非共价相互作用(NCI)和分子中的原子(AIM)研究表明，C15-H31和N25之间形成了氢键。还对这些分子进行了分子对接研究，观察到最低结合能为-6.67 kcal/mol。
