Infrared Photodissociation Spectroscopy of Mass Selected Homoleptic Copper Carbonyl Cluster Cations in the Gas Phase

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• 作者：Jieming Cui ; Xiaojie Zhou ; Guanjun Wang ; Chaoxian Chi ; Zhipan Liu ; Mingfei Zhou
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：August 22, 2013
• 年：2013
• 卷：117
• 期：33
• 页码：7810-7817
• 全文大小：378K
• 年卷期：v.117,no.33(August 22, 2013)
• ISSN：1520-5215

文摘

Infrared spectra of mass-selected homoleptic copper carbonyl cluster cations including dinuclear Cu₂(CO)₆⁺ and Cu₂(CO)₇⁺, trinuclear Cu₃(CO)₇⁺, Cu₃(CO)₈⁺, and Cu₃(CO)₉⁺, and tetranuclear Cu₄(CO)₈⁺ are measured via infrared photodissociation spectroscopy in the carbonyl stretching frequency region. The structures are established by comparison of the experimental spectra with simulated spectra derived from density functional calculations. The Cu₂(CO)₆⁺ cation is characterized to have an unbridged D_3d structure with a Cu鈥揅u half bond. The Cu₂(CO)₇⁺ cation is determined to be a weakly bound complex involving a Cu₂(CO)₆⁺ core ion. The trinuclear Cu₃(CO)₇⁺ and Cu₃(CO)₈⁺ cluster cations are determined to have triangle Cu₃ core structures with C₂ symmetry involving two Cu(CO)₃ groups and one Cu(CO)_x group (x = 1 or 2). In contrast, the trinuclear Cu₃(CO)₉⁺ cluster cation is determined to have an open chain-like (OC)₃Cu鈥揅u(CO)₃鈥揅u(CO)₃ structure. The tetranuclear Cu₄(CO)₈⁺ cluster cation is characterized to have a tetrahedral Cu₄⁺ core structure with all carbonyl groups terminally bonded.