了解Cu (i) MOF中的局部环境通过Cu NMR光谱学63/65
Wanli Zhang1, Bryan E G Lucier1, Victor V Terskikh2
1Department of Chemistry, The University of Western Ontario 1151 Richmond Street London Ontario N6A 5B7 Canada yhuang@uwo.ca.
Chemical science
|May 10, 2024
概括
使用铜-63/65 (Cu) 的固态NMR成功地探测了金属有机框架 (MOF) 中的铜 (I) 协调. 这种方法揭示了结构细节,并有助于理解MOF属性和转换.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 频谱学是一种光谱学.
背景情况:
- 金属有机框架 (MOF) 是多功能混合多孔材料,具有多种应用.
- 在MOF中,铜 (I) 离子 (Cu) 呈现出复杂的协调化学反应,影响材料特性.
- 直接描述Cu的局部环境对于理解MOF的行为至关重要.
研究的目的:
- 建立铜-63/65 (63/65Cu) 固态核磁共振 (NMR) 光谱作为一种在MOF中表征Cu (i) 位的方法.
- 为了将NMR参数与Cu (i) 坐标号和几何相关联.
- 为了证明63/65Cu NMR对监测MOF结构变化和化学过程的实用性.
主要方法:
- 使用Cu固态NMR光谱学研究Cu MOF中的各种Cu (i) 位点.
- 密度函数理论 (DFT) 的计算被用来补充实验性NMR数据.
- 65个Cu NMR光谱是在9.4 T磁场下获得的.
主要成果:
- 观察到广泛的63/65Cu NMR参数,包括四极合常量 (18.874.8 MHz),与Cu协调相关.
- 建立了实验NMR参数和DFT计算值之间的联系.
- 证明了Cu NMR在离子交换过程中解决不等价的Cu位点,监测相位变化和跟踪Cu (i) 演变的能力.
结论:
- 固态NMR光谱学与DFT计算相结合,为MOF中的Cu (i) 中心提供了分子层次的洞察力.
- 这种技术对于描述MOF中的结构变化和过程具有价值.
- 该协议对于在其他稀释系统中研究Cu{i}具有广泛的适用性.
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