Infrared Photodissociation Spectroscopy of the Ni(O2)n(+) (n = 2-4) Cation Complexes.
Infrared Photodissociation Spectroscopy of the Ni(O2)n(+) (n = 2-4) Cation Complexes.
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DOI：
10.1021/acs.jpca.5b07089
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发表时间：
2015-08
期刊：
影响因子：
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通讯作者：
Caixia Wang;Jiwen Jian;Z. Li;Mohua Chen;Guanjun Wang;Mingfei Zhou
中科院分区：
文献类型：
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作者：
Caixia Wang;Jiwen Jian;Z. Li;Mohua Chen;Guanjun Wang;Mingfei Zhou
用气相红外光解离光谱法测定了质量选择性Ni（O_2）_n（+）（n = 2-4）及其氩标记配合物的红外光谱。实验光谱提供了独特的模式，允许确定它们的几何和电子结构，通过与密度泛函理论计算的模拟振动光谱进行比较。[Ni（O2）2Ar 2]（+）阳离子配合物具有D2 h对称性，其中Ni（O2）2（+）核心离子与两个等价的超氧配体侧键连接到Ni（3+）阳离子中心。较高的Ni（O2）3（+）和Ni（O2）4（+）阳离子络合物被确定为具有化学键合的Ni（O2）2（+）核心离子的结构，其被中性O2分子弱配位。
The infrared spectra of mass-selected Ni(O2)n(+) (n = 2-4) and their argon-tagged complexes are measured by infrared photodissociation spectroscopy in the gas phase. The experimental spectra provide distinctive patterns allowing the determination of their geometric and electronic structures by comparison with the simulated vibrational spectra from density functional theory calculations. The [Ni(O2)2Ar2](+) cation complex was determined to have D2h symmetry involving a Ni(O2)2(+) core ion with two equivalent superoxide ligands side-on bound to a Ni(3+) cation center. The higher Ni(O2)3(+) and Ni(O2)4(+) cation complexes were determined to have structures with a chemically bound Ni(O2)2(+) core ion that is weakly coordinated by neutral O2 molecule(s).