Infrared Spectra and Structures of Anionic Complexes of Cobalt with Carbon Dioxide Ligands

Benjamin J. Knurr; J. Mathias Weber

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Infrared Spectra and Structures of Anionic Complexes of Cobalt with Carbon Dioxide Ligands

机译：钴与二氧化碳配体的阴离子配合物的红外光谱和结构

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We present infrared photodissociation spectra of [Co(CO_2)_n]? ions (n = 3?11) in the wavenumber region 1000?2400 cm~(?1), interpreted with the aid of density functional theory calculations. The spectra are dominated by the signatures of a core ion showing bidentate interaction of two CO_2 ligands with the Co atom, each forming C?Co and O?Co bonds. This structural motif is very robust and is only weakly affected by solvation with additional CO_2 solvent molecules. The Co atom is in oxidation state +1, and both CO_2 ligands carry a negative charge.

机译：我们提出[Co（CO_2）_n]？的红外光解离光谱？在波数范围1000？2400 cm〜（？1）中的离子（n = 3？11），借助密度泛函理论计算来解释。光谱以核心离子的特征为主导，该特征显示了两个CO_2配体与Co原子的二齿相互作用，每个均形成CCoCo和OCoCo键。该结构基序非常坚固，并且仅受与其他CO_2溶剂分子的溶剂化的影响很小。 Co原子的氧化态为+1，两个CO_2配体均带有负电荷。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第23期|共7页
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Benjamin J. Knurr; J. Mathias Weber;
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正文语种 eng
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wavenumber; spectra; robust;

机译：波数;谱;鲁棒性;

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1. Infrared Spectra and Structures of Anionic Complexes of Cobalt with Carbon Dioxide Ligands [J] . Benjamin J. Knurr, J. Mathias Weber The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第23期

机译：钴与二氧化碳配体的阴离子配合物的红外光谱和结构
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Infrared Spectra and Structures of Anionic Complexes of Cobalt with Carbon Dioxide Ligands

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