The mass-selected infrared photodissociation (IRPD) spectroscopy combined with quantum chemical calculations was utilized to study the interactions between niobium dioxide cation and carbon dioxide molecules. Experimental and calculated results indicate that the CO₂ molecules are weakly bound to the NbO₂⁺ cation in an end-on configuration via a charge-quadrupole electrostatic interaction. For n ≥ 6, CO₂ molecules in the second shell no longer have contribution to CO₂ activation. The similarity of experimental spectra for n ≥ 7 also indicates that ion cores of NbO₂⁺(CO₂)_n cluster have not changed. Compared with the congeneric YO⁺ complexes (Phys. Chem. Chem. Phys., 2018, 20, 19314-19320), NbO₂⁺ is found to be thermodynamically and kinetically more difficult to react with CO₂.

结合质谱量子化学计算技术，采用了质量选择红外光解离（IRPD）光谱技术研究了二氧化铌阳离子与二氧化碳分子之间的相互作用。实验和计算结果表明，CO ₂分子通过电荷-四极静电相互作用以末端构型弱结合NbO ₂ ⁺阳离子。对于Ñ ≥6，CO ₂在所述第二壳的分子不再有CO贡献₂活化。实验谱的相似性Ñ ≥图7还指示NbO构成该离子芯₂ ⁺（CO ₂）_Ñ集群没有改变。与同类YO ⁺配合物相比（Phys。Chem。Chem。Phys 。，2018，20，19314-19320），NbO ₂ ⁺在热力学和动力学上都难以与CO ₂反应。