Miguel Fernández , Reinaldo Marín , Morella Sánchez , Fernando Ruette
{"title":"SOMO-HOMO倒置与MgSO4-OH自由基复合物抗氧化活性的相关性：理论见解","authors":"Miguel Fernández , Reinaldo Marín , Morella Sánchez , Fernando Ruette","doi":"10.1016/j.cplett.2025.141902","DOIUrl":null,"url":null,"abstract":"<div><div>MgSO<sub>4</sub> has been of great interest for its antioxidant properties. Its ion pairs were capable of transforming the <sup><img></sup>OH radical (OH<sup>−</sup>) by a spin-electron transfer from SO<sub>4</sub><sup>2−</sup> to <sup><img></sup>OH besides the formation of a Mg<sup>2+</sup>…OH<sup>−</sup> bond. Molecular and natural orbital of conformations are explored to analyze the SOMO-HOMO inversion (SHI) behavior related to the spin-electron transfer mechanism. An orbital scheme for the spin-electron transfer and SHI is proposed. Natural orbitals showed the formation of a partial O-O bond in the sulfate that stabilized the SO<sub>4</sub><sup><img>−</sup> radical. The antioxidant capacity of MgSO<sub>4</sub> is explained by spin-electron delocalization of unpaired electron.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"863 ","pages":"Article 141902"},"PeriodicalIF":3.1000,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Relevance of SOMO-HOMO inversion in the antioxidant activity of MgSO4-OH radical complex: A theoretical insight\",\"authors\":\"Miguel Fernández , Reinaldo Marín , Morella Sánchez , Fernando Ruette\",\"doi\":\"10.1016/j.cplett.2025.141902\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>MgSO<sub>4</sub> has been of great interest for its antioxidant properties. Its ion pairs were capable of transforming the <sup><img></sup>OH radical (OH<sup>−</sup>) by a spin-electron transfer from SO<sub>4</sub><sup>2−</sup> to <sup><img></sup>OH besides the formation of a Mg<sup>2+</sup>…OH<sup>−</sup> bond. Molecular and natural orbital of conformations are explored to analyze the SOMO-HOMO inversion (SHI) behavior related to the spin-electron transfer mechanism. An orbital scheme for the spin-electron transfer and SHI is proposed. Natural orbitals showed the formation of a partial O-O bond in the sulfate that stabilized the SO<sub>4</sub><sup><img>−</sup> radical. The antioxidant capacity of MgSO<sub>4</sub> is explained by spin-electron delocalization of unpaired electron.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"863 \",\"pages\":\"Article 141902\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-01-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261425000429\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261425000429","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Relevance of SOMO-HOMO inversion in the antioxidant activity of MgSO4-OH radical complex: A theoretical insight
MgSO4 has been of great interest for its antioxidant properties. Its ion pairs were capable of transforming the OH radical (OH−) by a spin-electron transfer from SO42− to OH besides the formation of a Mg2+…OH− bond. Molecular and natural orbital of conformations are explored to analyze the SOMO-HOMO inversion (SHI) behavior related to the spin-electron transfer mechanism. An orbital scheme for the spin-electron transfer and SHI is proposed. Natural orbitals showed the formation of a partial O-O bond in the sulfate that stabilized the SO4− radical. The antioxidant capacity of MgSO4 is explained by spin-electron delocalization of unpaired electron.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
