水溶剂化金属阳离子通过氢键和金属配体相互作用对环氧胺固化的催化作用。

IF 2.8 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry B Pub Date : 2025-04-03 Epub Date: 2025-03-25 DOI:10.1021/acs.jpcb.4c05874

Dipak Prasad, Nilanjan Mitra

{"title":"水溶剂化金属阳离子通过氢键和金属配体相互作用对环氧胺固化的催化作用。","authors":"Dipak Prasad, Nilanjan Mitra","doi":"10.1021/acs.jpcb.4c05874","DOIUrl":null,"url":null,"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.","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":"{\"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\":\"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.\",\"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}","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

摘要

氢键和金属配体相互作用催化环氧胺交联反应。通过详细的量子化学研究，证明了水通过氢键形成，在环氧胺交联反应中比胺起更好的催化剂作用。各种溶剂化的金属阳离子（Na+， Mg2+和Al3+）的存在导致与环氧和胺部分形成金属配体相互作用。在研究中对这些相互作用进行了全面的研究，以证明少量这些阳离子的存在有效地催化了环氧胺反应。不同金属-环氧胺配合物的能量分析表明Al3+对交联程度的抑制性质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Catalytic Effects of Water-Solvated Metal Cations in Epoxy-Amine Curing through Hydrogen Bonds and Metal-Ligand Interactions.

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

The Journal of Physical Chemistry B 化学-物理化学

CiteScore

5.80

自引率

9.10%

发文量

965

审稿时长

1.6 months

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.