Effects of Formate Binding to a Bipyridine-Based Cobalt-4N Complex
Effects of Formate Binding to a Bipyridine-Based Cobalt-4N Complex
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DOI：
10.1021/acs.jpca.1c06037
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发表时间：
2021-08-16
影响因子：
2.9
通讯作者：
Weber, J. Mathias
中科院分区：
文献类型：
--
作者：
Foreman, Madison M.;Hirsch, Rebecca J.;Weber, J. Mathias
我们报道了由两个联吡啶基配体包围的 Co 中心组成的金属有机配合物的振动光谱，并探索了在配合物中添加甲酸盐配体后光谱的变化。我们使用密度泛函理论分配光谱。红外响应编码甲酸盐与金属的结合基序，计算出的电荷分布突出了有机配体框架充当调节金属中心氧化还原性质的电荷库的能力。
We report the vibrational spectrum of a metal-organic complex consisting of a Co center surrounded by two bipyridine-based ligands and explore the change of the spectrum upon addition of a formate ligand to the complex. We assign the spectra using density functional theory. The infrared response encodes the binding motif of the formate to the metal, and the calculated charge distributions highlight the ability of the organic ligand framework to act as charge reservoirs modulating the redox properties of the metal center.