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Updated: Sep 19, 2025

Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
Impact of amino and methyl groups on the loading capacity of UiO-66 for 8-hydroxyquinoline: an in-depth experimental
Jiao-Jiao Cao1,2, Jin-Long Ge1,2, Yan Gao1,2
1School of Material and Chemical Engineering, Bengbu University Bengbu 233030 China.
Abstract:
This research systematically investigates a library of UiO-66(Zr) dicarboxylate metal-organic frameworks (MOFs), functionalized with polar and nonpolar substituents (-H, -CH3, -NH2), to evaluate their potential as carriers for inhibitor encapsulation, using 8-hydroxyquinoline (8-HQ) as a model compound. The encapsulation process was conducted under vacuum, and 8-HQ uptake was quantified using UV-visible absorption spectroscopy, allowing for precise control over host-guest interactions. Quantitative assessment of 8-HQ loading within each functionalized UiO-66 variant revealed significant variations in uptake efficiency, ranging from 14.66% to 19.45% across the modified frameworks. Furthermore, a density functional theory-based quantitative structure-activity relationship (QSAR) approach was employed to identify key chemical and structural attributes of UiO-66 that significantly influence inhibitor uptake. Multivariate analysis identified two critical physicochemical parameters governing encapsulation efficiency: (1) the dipole moment of the functionalized linkers, which dictates framework-polarity-mediated adsorption, and (2) the hydrogen-bond-donating capacity, which modulates specific interactions with 8-HQ's phenolic oxygen. These descriptors exhibited strong linear correlations with experimental loading data, demonstrating that strategic enhancement of linker polarity and H-bonding capability can amplify inhibitor uptake by 10-20% compared to pristine UiO-66. The QSAR model deciphers MOF performance trends and predicts optimal functional groups via descriptor interpolation, streamlining MOF carrier design for corrosion and drug applications through targeted linker engineering.
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