Carbon dioxide is tightly bound in the [Co(Pyridine)(CO2)]− anionic complex,The Journal of Chemical Physics

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Carbon dioxide is tightly bound in the [Co(Pyridine)(CO2)]− anionic complex
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2015-11-13 14:48:10 , DOI: 10.1063/1.4935573
Jacob D. Graham ₁ , Allyson M. Buytendyk ₁ , Xinxing Zhang ₁ , Seong K. Kim ₂ , Kit H. Bowen ₁

Affiliation

The [Co(Pyridine)(CO₂)]⁻ anionic complex was studied through the combination of photoelectron spectroscopy and density functional theory calculations. This complex was envisioned as a primitive model system for studying CO₂ binding to negatively charged sites in metal organic frameworks. The vertical detachment energy (VDE) measured via the photoelectron spectrum is 2.7 eV. Our calculations imply a structure for [Co(Pyridine)(CO₂)]⁻ in which a central cobalt atom is bound to pyridine and CO₂ moieties on either sides. This structure was validated by acceptable agreement between the calculated and measured VDE values. Based on our calculations, we found CO₂ to be bound within the anionic complex by 1.4 eV.

中文翻译：

二氧化碳紧密结合在[Co（吡啶）（CO2）]-阴离子络合物中

通过结合光电子能谱和密度泛函理论计算研究了[Co（吡啶）（CO ₂）] ^-阴离子络合物。该复合物被设想为一种原始模型系统，用于研究CO ₂与金属有机骨架中带负电荷的位点的结合。经由光电子能谱测量的垂直脱离能（VDE）为2.7eV。我们的计算暗示了[Co（吡啶）（CO ₂）] ^-的结构，其中中心钴原子与两侧的吡啶和CO ₂部分键合。通过计算的和测量的VDE值之间可接受的一致性验证了此结构。根据我们的计算，我们发现了CO ₂ 在阴离子络合物中的结合力为1.4 eV。

更新日期：2015-11-14

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