期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 25, 期 23, 页码 15702-15714出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d3cp01449e
关键词
-
The chemical bonding between NO and open-shell Ni-II ions within a metal-organic framework is fully characterized by EPR spectroscopy and computational methods. High-frequency EPR experiments reveal the presence of unsaturated Ni-II ions with five-fold coordination. Through advanced EPR methodologies and DFT/CASSCF modeling, the covalency of the metal-NO and metal-framework bonds are directly quantified, providing insights into the complex electronic structure and microscopic arrangement of Ni-II-NO species.
The nature of the chemical bonding between NO and open-shell Ni-II ions docked in a metal-organic framework is fully characterized by EPR spectroscopy and computational methods. High-frequency EPR experiments reveal the presence of unsaturated Ni-II ions displaying five-fold coordination. Upon NO adsorption, in conjunction with advanced EPR methodologies and DFT/CASSCF modelling, the covalency of the metal-NO and metal-framework bonds is directly quantified. This enables unravelling the complex electronic structure of Ni-II-NO species and retrieving their microscopic structure.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据