摘要
The potential energy landscape of the neutral Ni_(2)(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 Ni_(2)(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 Ni_(2)(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.
基金
supported by the National Natural Science Foundation of China(No.21571119 and No.21603130)
the Shanxi Province Science Foundation for Youths(No.201901D211395)
the 1331 Engineering of Shanxi Province
the Start-up fund from Shanxi Normal University。
