{"title":"Competitive Guest Binding in a Metal–Organic Framework with Coordinatively Unsaturated Metals","authors":"Hochul Woo, and , Adam J. Matzger*, ","doi":"10.1021/acsmaterialslett.4c0225010.1021/acsmaterialslett.4c02250","DOIUrl":null,"url":null,"abstract":"<p >Coordinatively unsaturated sites (CUS) within MOFs are crucial in determining the sorbent selectivity by acting as the strongest binding sites for guest molecules. This study elucidates the thermodynamics of solvent binding to CUS by using Raman spectroscopy while varying solvent ratios to measure their competitive binding. The experimentally obtained solvent relative binding free energies correlate with the theoretical enthalpies computed via density functional theory but are even better predicted by the electrostatic potential minimum of the solvents. The experimental determination of guest binding energies at the metal site provides an approach for predicting behavior in mixed solvent systems and highlights the molecular properties that are required for the activation of CUS-MOFs.</p>","PeriodicalId":19,"journal":{"name":"ACS Materials Letters","volume":"7 2","pages":"450–456 450–456"},"PeriodicalIF":9.6000,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Materials Letters","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsmaterialslett.4c02250","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Coordinatively unsaturated sites (CUS) within MOFs are crucial in determining the sorbent selectivity by acting as the strongest binding sites for guest molecules. This study elucidates the thermodynamics of solvent binding to CUS by using Raman spectroscopy while varying solvent ratios to measure their competitive binding. The experimentally obtained solvent relative binding free energies correlate with the theoretical enthalpies computed via density functional theory but are even better predicted by the electrostatic potential minimum of the solvents. The experimental determination of guest binding energies at the metal site provides an approach for predicting behavior in mixed solvent systems and highlights the molecular properties that are required for the activation of CUS-MOFs.
期刊介绍：
ACS Materials Letters is a journal that publishes high-quality and urgent papers at the forefront of fundamental and applied research in the field of materials science. It aims to bridge the gap between materials and other disciplines such as chemistry, engineering, and biology. The journal encourages multidisciplinary and innovative research that addresses global challenges. Papers submitted to ACS Materials Letters should clearly demonstrate the need for rapid disclosure of key results. The journal is interested in various areas including the design, synthesis, characterization, and evaluation of emerging materials, understanding the relationships between structure, property, and performance, as well as developing materials for applications in energy, environment, biomedical, electronics, and catalysis. The journal has a 2-year impact factor of 11.4 and is dedicated to publishing transformative materials research with fast processing times. The editors and staff of ACS Materials Letters actively participate in major scientific conferences and engage closely with readers and authors. The journal also maintains an active presence on social media to provide authors with greater visibility.
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