【摘要】 本文研究了中性Ni₂CO₅配合物的势能图,发现一个C_2v双桥淡基新构型,与以前报道的三羰基桥联的D3h构型竞争Ni₂CO₅的基态结构.尽管三桥式异构体拥有更有利的（18,18）电子构型,即双金属中心都满足18电子规则,中性的Ni₂CO₅配合物更倾向于（18,16）电子结构的双桥式几何.异构化能量分解分析表明,这样的结构优选是静电作用和轨道相互作用极大化的结果.更多还原

【Abstract】 The potential energy landscape of the neutral Ni₂（CO）₅ complex was re-examined. A new C_2v structure with double bridging carbonyls is found to compete with the previously proposed triply carbonyl-bridged D_3h isomer for the global minimum of Ni₂（CO）₅. Despite that the tri-bridged isomer possesses the more favored（18, 18） configuration, where both metal centers satisfy the 18-electron rule, the neutral Ni₂（CO）₅ complex prefers the di-bridged geometry with（18,16） configuration. The isomerization energy decomposition analysis reveals that the structural preference is a consequence of the maximization of electrostatic and orbital interactions.更多还原