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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Photodissociation Spectroscopy of Oxygen-Rich Fe(O_2)_n~+ (n = 3?5) Cation Complexes
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Infrared Photodissociation Spectroscopy of Oxygen-Rich Fe(O_2)_n~+ (n = 3?5) Cation Complexes

机译：富氧Fe（O_2）_n〜+（n = 3？5）阳离子配合物的红外光解离光谱

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摘要

Infrared spectra of mass-selected oxygen-rich iron dioxygen complexes Fe(O_2)_n~+ with n = 3?5 are measured via infrared photodissociation spectroscopy in the gas phase. These cation complexes are produced via a laser vaporization supersonic ion source. The structures are established by comparison of the experimental spectra with the simulated spectra derived from density functional calculations. All of the Fe(O_2)_n~+ complexes studied have a single IR-active band in the 1050?1100 cm~(?1) region, arising from the O?O stretching vibration of the superoxo ligand(s). These complexes are determined to have structures with a chemically bound Fe(O_2)_2~+ core ion that is weakly coordinated by neutral O_2 molecules. The Fe(O_2)_2~+ core ion has a planar D_(2h) symmetry with two equivalent side-on superoxo ligands bound to an Fe~(3+) cation center.
机译：通过气相气相红外光谱测定了质量选择的富氧二氧化铁配合物Fe（O_2）_n〜+的n = 3？5的红外光谱。这些阳离子配合物是通过激光汽化超声离子源产生的。通过将实验光谱与由密度泛函计算得出的模拟光谱进行比较来建立结构。所研究的所有Fe（O_2）_n〜+配合物均在1050？1100 cm〜（？1）区域具有单个IR活性带，这是由于超氧配体的O2O拉伸振动所致。确定这些络合物具有带有化学键合的Fe（O_2）_2〜+核心离子的结构，该结构被中性O_2分子弱配位。 Fe（O_2）_2〜+核心离子具有平面D_（2h）对称性，其中两个等效的侧面超氧代配体键合到Fe〜（3+）阳离子中心。

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