氯氨酸
化学
接受者
电荷转移复合物
自然键轨道
轨道能级差
氢键
吉布斯自由能
配合物的稳定常数
电离能
物理化学
质子核磁共振
计算化学
密度泛函理论
结晶学
光化学
分子
立体化学
有机化学
电离
热力学
离子
物理
水溶液
凝聚态物理
作者
Ishaat M. Khan,Maidul Islam,Sonam Shakya,Nisat Alam,Shah Imtiaz,Md. Rabiul Islam
标识
DOI:10.1080/07391102.2021.1969280
摘要
The proton transfer complex has been synthesized by mixing 1:1 ratio of 8-aminoquinoline (donor) and chloranilic acid (acceptor) in methanol. FTIR, 13C NMR, 1H NMR, Powder XRD and UV-visible studies confirmed the formation of the newly synthesized compound. These methods ascertain that cations and anions combine to form weak hydrogen bonds as N+-H----O-. The physical properties such as energy of interaction (ECT), resonating energy (RN), Ionization potential (ID), and oscillator strength (f), transition dipole strength (D) and free energy (Δ G) were estimated through UV-visible spectroscopy. The thermal stability of this complex and extensive erosion was analyzed by TGA/DTA study. Benesi-Hildebrand equation was used to determine 1:1 stoichiometry of this complex and to calculate the molar extinction coefficient (εCT), the formation constant (KCT) and other physical parameters. The nature of transfer of charge relations plays a vital role in chemistry and in biological systems. The synthesized proton transfer complex has been screened for antibacterial activities against different bacteria and antifungal activities against different fungi. The proton transfer complex also displays outstanding interaction with the human protein (globulin) protein. The DFT calculations by B3LYP/6-311G** basis set gave theoretical establishment and HOMO (-5.468 eV) to LUMO (-3.328 eV) electronic energy gap (ΔE) as 2.140 eV. Theoretical analysis proves the biological characteristics as well. Molecular docking displays that CT complex is fully bound to the protein and determines the free binding energy value of -290.18 kcal/mol (FEB).A new organic charge transfer complex has been prepared, characterized and explored for antibacterial, antifungal and protein binding properties. The experimental results are supported by theoretical analysis.Communicated by Ramaswamy H. Sarma.
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