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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Photodissociation Spectroscopic and Theoretical Study of Heteronuclear Transition Metal Carbonyl Cluster Cations in the Gas Phase
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Infrared Photodissociation Spectroscopic and Theoretical Study of Heteronuclear Transition Metal Carbonyl Cluster Cations in the Gas Phase

机译：气相中异核过渡金属羰基团簇阳离子的红外光解离光谱和理论研究

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摘要

Heteronuclear transition metal carbonyl cluster cations FeM-(CO)(8)(+) (M = Co, Ni and Cu) and MCu(CO)(7)(+) (M = Co and Ni) are produced via a laser vaporization supersonic cluster ion source in the gas phase, which are each mass-selected and studied by infrared photodissociation spectroscopy in the carbonyl stretching frequency region. Their geometric and electronic structures are established by comparison of the experimental spectra with those derived from density functional theoretical calculations. The FeM(CO)(8)(+) (M = Co, Ni, Cu) complexes are determined to have eclipsed (CO)(5)Fe-M(CO)(3) structures, and the MCu(CO)(7) (M = Co, Ni) ions are characterized to have staggered (CO)(4)M-Cu(CO)(3)(+) structures. Natural bonding orbital analysis indicates that the positive charge is mainly distributed on the M(CO)(3) fragment. The metal-metal interaction involves an a-type (OC)(4,5)M -> M(CO)(3) dative bonding.
机译：通过激光汽化产生异核过渡金属羰基簇阳离子FeM-（CO）（8）（+）（M = Co，Ni和Cu）和MCu（CO）（7）（+）（M = Co和Ni）气相中的超声波簇离子源，分别在羰基拉伸频率范围内进行质量选择和红外光谱分析。通过将实验光谱与由密度泛函理论计算得出的光谱进行比较，可以确定它们的几何和电子结构。 FeM（CO）（8）（+）（M = Co，Ni，Cu）配合物被确定具有黯淡的（CO）（5）Fe-M（CO）（3）结构和MCu（CO）（ 7）（M = Co，Ni）离子的特征是具有交错的（CO）（4）M-Cu（CO）（3）（+）结构。自然键轨道分析表明，正电荷主要分布在M（CO）（3）片段上。金属与金属的相互作用涉及a型（OC）（4,5）M-> M（CO）（3）固定键。

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