Competitive Guest Binding in a Metal–Organic Framework with Coordinatively Unsaturated Metals

IF 8.7 1区化学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY ACS Materials Letters Pub Date : 2025-01-03 DOI:10.1021/acsmaterialslett.4c02250

Hochul Woo, and , Adam J. Matzger*,

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.

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配位不饱和金属在金属-有机框架中的竞争客体结合

mof内的协调不饱和位点（CUS）作为客体分子的最强结合位点，在决定吸附剂选择性方面起着至关重要的作用。本研究利用拉曼光谱阐明了溶剂与CUS结合的热力学，同时用不同的溶剂比来测量它们的竞争结合。实验得到的溶剂相对结合自由能与密度泛函理论计算的理论焓相关，但用溶剂的静电势最小值更能预测。实验确定金属位点的客体结合能为预测混合溶剂体系中的行为提供了一种方法，并突出了cu - mof活化所需的分子性质。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Materials Letters MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.60

自引率

3.50%

发文量

261

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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