ABSTRACT

The charge transfer complex (CT complex) formed in ethanol with 1,2-dimethylimidazole (DMI, donor) and picric acid (PA, π- acceptor) at room temperature (RT) and spectrophotometric studies have been performed in various solvents. CT complex was characterised using different analysis like – ¹H NMR, FTIR spectra and UV-vis spectra which designates that CT interaction is connected to proton relocation to DMI from PA followed by the formation of N⁺–H···O⁻ type bonding. Spectrophotometric data helps in calculating various physical parameters (such as K_CT, ε_CT, ΔG^o, I_D, R_N, E_CT, μ_EN and f) were also obtained through Benesi–Hildebrand equation. From these parameters it was observed that [(DMIH)⁺(PA)⁻] formation dependents on type of solvent used. 1:1 stoichiometry of [(DMIH)⁺(PA)⁻] was found by a straight-line method. Antimicrobial activity of the CT complex was demonstrated. Molecular docking study give us the information of binding of [(DMIH)⁺(PA)⁻] with B-DNA which has substantial application for drug designing.

摘要

在室温 (RT) 和1,2-二甲基咪唑 (DMI, 供体) 和苦味酸 (PA, π - 受体) 的乙醇中形成的电荷转移复合物 (CT 复合物)和分光光度法研究已在各种溶剂中进行。CT 复合物使用不同的分析进行表征，例如 – ¹ H NMR、FTIR 光谱和 UV-vis 光谱，表明 CT 相互作用与质子从 PA 重定位到 DMI 相关，然后形成 N ⁺ –H···O ^-型键合. 分光光度数据有助于计算各种物理参数（如 K _CT , ε _CT , ΔG ^o , I _D , R _N , E _CT , μ_EN和 f) 也是通过 Benesi-Hildebrand 方程获得的。从这些参数可以看出，[(DMIH) ⁺ (PA) ^- ] 的形成取决于所用溶剂的类型。[(DMIH) ⁺ (PA) ^- ] 的1:1 化学计量是通过直线方法发现的。证明了 CT 复合物的抗菌活性。分子对接研究为我们提供了 [(DMIH) ⁺ (PA) ^- ] 与 B-DNA结合的信息，这在药物设计中具有实质性应用。