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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Charge-dependent trends in structures and vibrational frequencies of [CO-Au-O _2] ~q (q = -1, 0, +1) complexes: Evidence for cooperative interactions
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Charge-dependent trends in structures and vibrational frequencies of [CO-Au-O _2] ~q (q = -1, 0, +1) complexes: Evidence for cooperative interactions

机译：[CO-Au-O _2]〜q（q = -1，0，+1）配合物的结构和振动频率的电荷依赖趋势：合作相互作用的证据

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摘要

Charge-dependent trends in the structures, vibrational frequencies, and binding energies of binary [AuCO] ~q and [AuO _2] ~q and ternary [O _2AuCO] ~q complexes (q = -1,0,+1), have been investigated using density functional theory calculations. Three different geometrical motifs, given descriptive names of "separated", "pre-reactive", and "long-range", are identified for the ternary complexes. For the binary systems, the general trend is that the complexes become more diffuse as the charge becomes more negative, having longer intermolecular bond distances and weaker binding energies. The trends shown by the ternary complexes are more complicated, and are different for the various geometrical motifs. However, a general trend is that there is a cooperative interaction involving both the CO and O _2 with the Au center, which becomes more pronounced as the negative charge on the complexes increases from cationic to neutral to anionic. This cooperative interaction leads to increased electron density on the O _2 moiety, as is reflected in the bond-lengths and vibrational frequencies. Furthermore, it is found that for the pre-reactive complexes, the role of the Au center is to stabilize the formation of a conjugated π-system between the CO and O _2 molecules.
机译：二元[AuCO]〜q和[AuO _2]〜q和三元[O _2AuCO]〜q配合物（q = -1,0，+ 1）的结构，振动频率和结合能的电荷依赖趋势使用密度泛函理论计算进行了研究。为三元配合物鉴定了三种不同的几何图案，分别给出了“ separated”，“ pre-active”和“ long-range”的描述性名称。对于二元体系，总体趋势是，随着电荷变得更负，配合物变得更加分散，分子间键距更长，结合能更弱。三元复合物显示的趋势更加复杂，并且对于各种几何图案而言也不同。但是，总的趋势是，CO和O _2与Au中心存在协同相互作用，随着配合物上的负电荷从阳离子到中性再到阴离子的增加，这种相互作用变得更加明显。这种合作性相互作用导致O _2部分的电子密度增加，这在键长和振动频率上得到了反映。此外，发现对于预反应络合物，Au中心的作用是稳定CO和O _2分子之间的共轭π系统的形成。

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