文献类型：期刊文献

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

作者：Xu, Xiang[1];Guan, Yong[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Key Lab Ultrafine Mat, Minist Educ, Shanghai 200237, Peoples R China

年份：2020

卷号：59

期号：52

起止页码：22667

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20210209736395);WOS:【SCI-EXPANDED(收录号:WOS:000605183600029)】；

基金：The authors gratefully acknowledge the financial support from the National Natural Science Foundation of China (no. 21805086) and the Fundamental Research Funds for the Central Universities (no. 222201814004). The computational resources utilized in this research were provided by Shanghai Supercomputer Center.

语种：英文

外文关键词：Ultraviolet visible spectroscopy - Computational chemistry - Chemical analysis - Excited states - Molecules - Proteins - Fourier transform infrared spectroscopy - Phospholipids - Electronic structure

摘要：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.