The HRuCCH, RuCCH_2, and Ru-η~2-C_2H _2 molecules: Infrared spectra and density functional calculations

Wang Q.; Wang X.; Andrews L.

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The HRuCCH, RuCCH_2, and Ru-η~2-C_2H _2 molecules: Infrared spectra and density functional calculations

机译：HRuCCH，RuCCH_2和Ru-η〜2-C_2H _2分子：红外光谱和密度泛函计算

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Laser-ablated ruthenium atoms undergo reaction with acetylene during condensation in excess neon and argon matrices to form a metallacycle complex, insertion into the C-H bond, and rearrangement to the vinylidene complex. The subject molecules were identified by ~(13)C_2H_2 and C_2D_2, isotopic substitutions and density functional theory (DFT) frequency calculations. The HRuCCH molecule is described by Ru-H, CH, and CC stretching modes and CCH deformation modes. A very strong CC double bond stretching, weak CH stretching, and CCH deformation frequencies were observed for the Ru=C=CH_2 complex. The metallacycle Ru-η~2-(C_2H_2) is characterized through CC double bond stretching, CH stretching and CCH deformation modes. The reaction mechanism for formation of the Ru=C=CH_2 complex was investigated by B3LYP internal reaction coordinate calculations, and the hydrido-alkyny complex is the rate-determining step. The delocalized three-center-four-electron π bond using the Ru 4d_(xz) electron pair contributes to the C-C π* orbital and provides stabilization energy (ΔE~((2)), second-order perturbation) for the vinylidene Ru=C=CH_2 complex.

机译：激光烧蚀的钌原子在过量的氖气和氩气基质中缩合期间与乙炔反应，形成金属环络合物，插入C-H键，并重排为亚乙烯基络合物。通过〜（13）C_2H_2和C_2D_2，同位素取代和密度泛函理论（DFT）频率计算来鉴定目标分子。 HRuCCH分子由Ru-H，CH和CC拉伸模式以及CCH变形模式描述。对于Ru = C = CH_2配合物，观察到非常强的CC双键拉伸，弱的CH拉伸和CCH变形频率。通过CC双键拉伸，CH拉伸和CCH变形模式表征了Ru-η〜2-（C_2H_2）金属环。通过B3LYP内部反应坐标计算研究了Ru = C = CH_2配合物形成的反应机理，氢化-炔配合物是决定速率的步骤。使用Ru 4d_（xz）电子对的离域三中心四电子π键有助于CCπ*轨道并为亚乙烯基Ru =提供稳定能（ΔE〜（（2）），二次扰动） C ＝ CH_2络合物。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第44期|共7页
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Wang Q.; Wang X.; Andrews L.;
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1. The HRuCCH, RuCCH_2, and Ru-η~2-C_2H _2 molecules: Infrared spectra and density functional calculations [J] . Wang Q., Wang X., Andrews L. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第44期

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The HRuCCH, RuCCH_2, and Ru-η~2-C_2H _2 molecules: Infrared spectra and density functional calculations

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