{"title":"Catalytic Effects of Water-Solvated Metal Cations in Epoxy-Amine Curing through Hydrogen Bonds and Metal-Ligand Interactions.","authors":"Dipak Prasad, Nilanjan Mitra","doi":"10.1021/acs.jpcb.4c05874","DOIUrl":null,"url":null,"abstract":"<p><p>Hydrogen bonds and metal-ligand interactions catalyze the epoxy-amine cross-linking reactions. Through a detailed quantum chemical study, it was demonstrated that water, through hydrogen bond formations, acts as a better catalyst than amines in the epoxy-amine cross-linking reactions. The presence of various solvated metal cations (Na<sup>+</sup>, Mg<sup>2+</sup>, and Al<sup>3+</sup>) results in the formation of metal-ligand interactions with both epoxy and amine moieties. A comprehensive investigation of these interactions has been performed in the study to demonstrate that the presence of these cations in small quantities effectively catalyzes the epoxy-amine reactions. The energetic analysis of different metal-epoxy-amine complexes suggests the inhibitory nature of Al<sup>3+</sup> toward the extent of cross-linking.</p>","PeriodicalId":60,"journal":{"name":"The Journal of Physical Chemistry B","volume":" ","pages":"3464-3481"},"PeriodicalIF":2.8000,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry B","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpcb.4c05874","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/3/25 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Hydrogen bonds and metal-ligand interactions catalyze the epoxy-amine cross-linking reactions. Through a detailed quantum chemical study, it was demonstrated that water, through hydrogen bond formations, acts as a better catalyst than amines in the epoxy-amine cross-linking reactions. The presence of various solvated metal cations (Na+, Mg2+, and Al3+) results in the formation of metal-ligand interactions with both epoxy and amine moieties. A comprehensive investigation of these interactions has been performed in the study to demonstrate that the presence of these cations in small quantities effectively catalyzes the epoxy-amine reactions. The energetic analysis of different metal-epoxy-amine complexes suggests the inhibitory nature of Al3+ toward the extent of cross-linking.
期刊介绍：
An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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