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<p>A novel synergistic adsorbent was developed by integrating supramolecular deep eutectic solvents (SUPRADES) with dynamic recognition properties into conjugated microporous polymers (CMPs) via a supramolecular functionalization strategy, which was successfully employed for the quantification of trace thidiazuron (TDZ) in <i>Ophiopogon japonicus.</i> Coupled with high-performance liquid chromatography-ultraviolet detection (HPLC-UV) analysis, DES2-CMP-NH<sub>2</sub> emerged as the optimal material, showcasing an exceptional TDZ adsorption capacity of 22.03&#xa0;mg·g<sup>−1</sup> and high potential for advanced sample pretreatment. Comprehensive density functional theory (DFT) calculations were employed to provide molecular-level insights into the adsorption mechanism, revealing synergistic effects involving π-π interactions, hydrogen bonding, and host-guest complexation that account for the superior performance. Building upon this fundamental understanding, a pipette-tip solid-phase extraction (PT-SPE) methodology was established, which demonstrated outstanding analytical performance: detection limit of 0.0075&#xa0;μg&#xa0;mL<sup>−1</sup>, quantification limit of 0.0250&#xa0;μg&#xa0;mL<sup>−1</sup>, and recovery rates of 87.85–98.86% with RSDs below 3.63%. The adsorbent exhibited superior adsorption efficiency compared to commercial adsorbents and maintained well-preserved performance over multiple cycles, demonstrating exceptional stability and reusability.</p> Graphical Abstract <p></p>

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Unraveling the synergistic adsorption mechanism via DFT: SUPRADES-functionalized CMPs for highly sensitive detection of thidiazuron

  • 期刊论文

  • 发表日期：

    2026年3月10日

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  • Xiangyu Sun,
  • Chongzhi Wang,
  • Yuxuan Zhang,
  • Tao Zhu

摘要

A novel synergistic adsorbent was developed by integrating supramolecular deep eutectic solvents (SUPRADES) with dynamic recognition properties into conjugated microporous polymers (CMPs) via a supramolecular functionalization strategy, which was successfully employed for the quantification of trace thidiazuron (TDZ) in Ophiopogon japonicus. Coupled with high-performance liquid chromatography-ultraviolet detection (HPLC-UV) analysis, DES2-CMP-NH2 emerged as the optimal material, showcasing an exceptional TDZ adsorption capacity of 22.03 mg·g−1 and high potential for advanced sample pretreatment. Comprehensive density functional theory (DFT) calculations were employed to provide molecular-level insights into the adsorption mechanism, revealing synergistic effects involving π-π interactions, hydrogen bonding, and host-guest complexation that account for the superior performance. Building upon this fundamental understanding, a pipette-tip solid-phase extraction (PT-SPE) methodology was established, which demonstrated outstanding analytical performance: detection limit of 0.0075 μg mL−1, quantification limit of 0.0250 μg mL−1, and recovery rates of 87.85–98.86% with RSDs below 3.63%. The adsorbent exhibited superior adsorption efficiency compared to commercial adsorbents and maintained well-preserved performance over multiple cycles, demonstrating exceptional stability and reusability.

Graphical Abstract