通过实验和计算方法研究碘在聚乙烯吡咯烷酮-碘体系中的络合和释放行为,Industrial & Engineering Chemistry Research

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通过实验和计算方法研究碘在聚乙烯吡咯烷酮-碘体系中的络合和释放行为
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-12-18 , DOI: 10.1021/acs.iecr.0c04766
Xiang Xu ₁ , Yong Guan ₁

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基于聚（乙烯基吡咯烷酮）-碘（PVPI）的材料由于有效抑制COVID-19而备受关注。然而，PVPI中碘的络合和释放方式尚不完全清楚。本文通过实验和计算方法的结合揭示了卤素键在PVPI化学中的作用，包括紫外可见光谱，傅立叶变换红外光谱，拉曼光谱，电子结构计算，电子激发态分析，分子上的静电势映射范德华表面，卤素键能计算和热力学平衡分析。我们的研究表明，在固态和溶液中，PVPI包含与羰基键合的碘分子，以及源自碘分子电离和组装的聚碘化物。碘伏（即PVP，碘化物和聚碘化物）通过卤素键与碘分子相互作用。卤素键的能量低至2–8 kcal / mol，可通过碘伏轻松释放碘。在PVPI溶液中，碘的络合和释放达到易于受温度和其他碘伏影响的化学平衡。升高温度有利于碘的释放。一些合成的聚合物，生物蛋白和磷脂可以从PVPI溶液中提取碘分子，证明其具有良好的碘伏能力。卤素键的能量低至2–8 kcal / mol，可通过碘伏轻松释放碘。在PVPI溶液中，碘的络合和释放达到易于受温度和其他碘伏影响的化学平衡。升高温度有利于碘的释放。一些合成的聚合物，生物蛋白和磷脂可以从PVPI溶液中提取碘分子，证明其具有良好的碘伏能力。卤素键的能量低至2–8 kcal / mol，可通过碘伏轻松释放碘。在PVPI溶液中，碘的络合和释放达到易于受温度和其他碘伏影响的化学平衡。升高温度有利于碘的释放。一些合成的聚合物，生物蛋白和磷脂可以从PVPI溶液中提取碘分子，证明其具有良好的碘伏能力。

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Investigating the Complexation and Release Behaviors of Iodine in Poly(vinylpyrrolidone)-Iodine Systems through Experimental and Computational Approaches

Poly(vinylpyrrolidone)-iodine (PVPI)-based materials have attracted significant attention, owing to their effective inhibition of COVID-19. However, the complexation and release manner of iodine in PVPI are not fully understood. This article reveals the role of halogen bonding in PVPI chemistry through a combination of experimental and computational approaches, including ultraviolet–visible spectroscopy, Fourier-transform infrared spectroscopy, Raman spectroscopy, electronic structure calculations, electronically excited-state analysis, electrostatic potential mapping on molecular van der Waals surfaces, halogen bond energy calculations, and thermodynamic equilibrium analysis. Our research shows that, in both the solid state and solution, PVPI contains iodine molecules bonded with carbonyl groups as well as polyiodides derived from the ionization and assembling of iodine molecules. The iodophors (i.e., PVP, iodide, and polyiodides) interact with iodine molecules through halogen bonds. The halogen bond energy is as low as 2–8 kcal/mol, enabling the easy release of iodine by the iodophors. In PVPI solutions, the complexation and release of iodine reach a chemical equilibrium that is susceptible to temperature and other iodophors. Raising the temperature favors the release of iodine. Some synthetic polymers, biological proteins, and phospholipids can extract iodine molecules from solutions of PVPI, demonstrating good iodophor abilities.

更新日期：2020-12-30

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