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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Energy Partitioning Analysis of the Bonding in Ethylene and Acetylene Complexes of Group 6, 8, and 11 Metals: (CO)_5TM-C_2Hx and Cl_4TM-C_2H_x (TM = Cr, Mo, W), (CO)_4TM-C_2Hx (TM = Fe, Ru, Os), and TM~+-C_2H_x (TM = Cu, Ag, Au)
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Energy Partitioning Analysis of the Bonding in Ethylene and Acetylene Complexes of Group 6, 8, and 11 Metals: (CO)_5TM-C_2Hx and Cl_4TM-C_2H_x (TM = Cr, Mo, W), (CO)_4TM-C_2Hx (TM = Fe, Ru, Os), and TM~+-C_2H_x (TM = Cu, Ag, Au)

机译：第6、8和11组金属的乙烯和乙炔配合物中键合的能量分配分析：（CO）_5TM-C_2Hx和Cl_4TM-C_2H_x（TM = Cr，Mo，W），（CO）_4TM-C_2Hx（TM = Fe，Ru，Os）和TM〜+ -C_2H_x（TM = Cu，Ag，Au）

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摘要

Quantum chemical calculations at the DFT level have been carried out for the title compounds. The equilibrium geometries and bond dissociation energies are reported. The nature of the bonding between the metal and the ligands ethylene and acetylene has been investigated by means of an energy partitioning analysis. The nature of the metal-ligand interactions is not very different from each other in the donor-acceptor complexes (CO)_5TM-C_2H_x (TM = Cr, Mo, W), (CO)_4TM-C_2H_x (TM = Fe, Ru, Os), and TM~+-C_2H_x (TM = Cu, Ag, Au). The metal-C_2H_x bonds have a slightly more electrostatic than covalent character. The covalent bonding comes mainly from the metal ← ligand σ donation and the metal → ligand π_(||) in-plane back-donation. The contributions from the out-of-plane π_⊥ and δ orbitals are negligible. The main difference of the bonding interactions in the metallacyclic compounds Cl_4TM-C_2H_x (TM = Cr, Mo, W) is that they are clearly more covalent than electrostatic. The covalent interactions come also mainly from a_1(σ) and b_2(π_(||)) interactions. The a_2(δ) orbital interactions are negligible but the interactions of the out-of-plane orbitals in the acetylene complexes Cl_4TM-C_2H_2 contribute ～11% to the total orbital term.
机译：已经对标题化合物进行了DFT级的量子化学计算。报告了平衡几何构型和键解离能。金属与配体乙烯和乙炔之间的键合性质已通过能量分配分析进行了研究。金属-配体相互作用的性质在供体-受体配合物（CO）_5TM-C_2H_x（TM = Cr，Mo，W），（CO）_4TM-C_2H_x（TM = Fe，Ru， Os）和TM〜+ -C_2H_x（TM = Cu，Ag，Au）。金属-C_2H_x键的静电性比共价键性强。共价键主要来自金属←配体σ捐赠和金属→配体π_（||）面内反向捐赠。平面外π_⊥和δ轨道的贡献可忽略不计。金属环化合物Cl_4TM-C_2H_x（TM = Cr，Mo，W）中键合相互作用的主要区别在于，它们显然比静电共价多。共价相互作用也主要来自a_1（σ）和b_2（π_（||））相互作用。 a_2（δ）轨道相互作用可以忽略不计，但乙炔配合物Cl_4TM-C_2H_2中平面外轨道的相互作用占总轨道项的〜11％。

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