化学
化学计量学
吸附
柠檬黄
密度泛函理论
傅里叶变换红外光谱
计算化学
表面张力
化学工程
物理化学
色谱法
热力学
物理
工程类
作者
Modhusudan Mondal,Shatarupa Basak,Debadrita Roy,Subhadeep Saha,Biswajit Ghosh,Salim Ali,Narendra Nath Ghosh,Ankita Dutta,Anoop Kumar,Mahendra Nath Roy
标识
DOI:10.1016/j.molliq.2021.118429
摘要
The host–guest interaction of an important dye, Tartrazine, with α and β-Cyclodextrins, was inspected. To evaluate the inclusion's saturation concentration and stoichiometry, two simple although dependable physicochemical approaches, conductance, and surface tension, were initially used. The UV–Vis research validated the 1:1 stoichiometry of the inclusion complexes and was also used to investigate the feasibility of this inclusion procedure by evaluating the stability constants and thermodynamic parameters with great accuracy. The mechanism of inclusion was exposed by 1H NMR and FTIR spectroscopic analysis, and the surface structures were shown by SEM examination. The development of inclusion complexes is supported by all characteristics, which are described by hydrophobic effects, H-bonds, electrostatic forces, and structural effects. Without any chemical modifications, this study predicts the releasing behavior of TZ in the presence of CT-DNA. The Fenton and Photo-Fenton processes were used to study the degradation of the inclusion complexes formed found to be prominent results upon environmental aspects. Optimized geometries, adsorption energies, Non-Covalent Interaction (NCI), and electrostatic potential maps (ESP) are also assessed using Density Functional Theory to confirm experimental results.
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