Scholarlink

<p>The potential of MOF‑inspired porphyrinic Fe–N<sub>4</sub> and Mg–N<sub>4</sub> single sites as platforms for the stable immobilization of 2‑thiouracil (2TU) was examined using density functional theory (DFT) and time‑dependent DFT (TD‑DFT). Adsorption energies revealed strong chemisorption through both O‑ and S‑anchoring groups, with Fe–N<sub>4</sub> sites exhibiting significantly higher affinity than Mg–N<sub>4</sub> counterparts. Atoms‑in‑Molecules (AIM) and natural bond orbital (NBO) analyses indicated partially covalent Fe–O/S interactions, whereas Mg–O/S contacts remained predominantly electrostatic. Electronic‑structure descriptors and TD‑DFT spectra showed only minor perturbations upon adsorption, suggesting limited sensing capability. The data also show that 2TU adsorption is weaker in an aqueous solution than gas phase. Based on these results, the Mg–N<sub>4</sub>NC can release the 2TU drug more easily at its target site than Fe–N<sub>4</sub>NC, making it more suitable as a drug delivery vehicle. Conversely, Fe–N<sub>4</sub>NC may be used as proper adsorbent for removing unwanted 2TU drugs emitted to water environments.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

MOF-inspired porphyrinic single sites as promising platforms for stable immobilization of 2-thiouracil: a DFT study

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年5月31日

查看全文
  • Somayeh Soleimani-Amiri,
  • Huseyn A. Imanov,
  • Soumya V. Menon,
  • Azadeh Khanmohammadi,
  • Ruya yilmaz saber,
  • Subhashree Ray,
  • Karthikeyan Jayabalan,
  • Aashna Sinha,
  • Renu Sharma

摘要

The potential of MOF‑inspired porphyrinic Fe–N4 and Mg–N4 single sites as platforms for the stable immobilization of 2‑thiouracil (2TU) was examined using density functional theory (DFT) and time‑dependent DFT (TD‑DFT). Adsorption energies revealed strong chemisorption through both O‑ and S‑anchoring groups, with Fe–N4 sites exhibiting significantly higher affinity than Mg–N4 counterparts. Atoms‑in‑Molecules (AIM) and natural bond orbital (NBO) analyses indicated partially covalent Fe–O/S interactions, whereas Mg–O/S contacts remained predominantly electrostatic. Electronic‑structure descriptors and TD‑DFT spectra showed only minor perturbations upon adsorption, suggesting limited sensing capability. The data also show that 2TU adsorption is weaker in an aqueous solution than gas phase. Based on these results, the Mg–N4NC can release the 2TU drug more easily at its target site than Fe–N4NC, making it more suitable as a drug delivery vehicle. Conversely, Fe–N4NC may be used as proper adsorbent for removing unwanted 2TU drugs emitted to water environments.