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Zhiling Liu, Yan Bai, Ya Li, Jing He, Qingyang Lin, Fuqiang Zhang, Haishun Wu, Jianfeng Jia. Competition between (18, 18) and (18, 16) Configurations in Ni2(CO)5: An Isomerization Energy Decomposition Analysis[J]. Chinese Journal of Chemical Physics .
Citation: Zhiling Liu, Yan Bai, Ya Li, Jing He, Qingyang Lin, Fuqiang Zhang, Haishun Wu, Jianfeng Jia. Competition between (18, 18) and (18, 16) Configurations in Ni2(CO)5: An Isomerization Energy Decomposition Analysis[J]. Chinese Journal of Chemical Physics .

Competition between (18, 18) and (18, 16) Configurations in Ni2(CO)5: An Isomerization Energy Decomposition Analysis

  • Received Date: 2020-08-17
  • Accepted Date: 2020-09-30
  • Rev Recd Date: 2020-09-13
  • Available Online: 2020-11-27
  • The potential energy landscape of the neutral Ni<sub>2</sub>(CO)<sub>5</sub> complex was re-examined. A new <i>C</i><sub>2V</sub> structure with double bridging carbonyls is found to compete with the previously proposed triply carbonyl-bridged <i>D</i><sub>3h</sub> isomer for the global minimum of Ni<sub>2</sub>(CO)<sub>5</sub>. Despite that the tri-bridged isomer possesses the more favored (18, 18) configuration as described in the textbook, where both metal centers satisfy the 18-electron rule, the neutral Ni<sub>2</sub>(CO)<sub>5</sub> 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.

     

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      沈阳化工大学材料科学与工程学院 沈阳 110142

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