Activation of H<sub>2</sub>O by ThO<sub>2</sub><sup>–</sup> Experimental and Computational\nStudies

A synergetic\nstudy that utilized anion photoelectron spectroscopy\nand high-level ab initio calculations has explored the activation\nof H<sub>2</sub>O molecules by ThO<sub>2</sub><sup>–</sup> molecular\nanions. Both experiment and theory found conclusive evidence for said\nactivation. In the experiments, this appeared as a tell-tale directional\nshift in the spectral profile of the anionic complex that ruled out\nphysisorption, i.e., ThO<sub>2</sub><sup>–</sup>(H<sub>2</sub>O), and implied chemisorption. In the computations, good agreement\nwas found between the calculated and measured vertical detachment\nenergies, and the atomic connectivity (the structure) of the resulting\nanionic complex was found to be [OTh(OH)<sub>2</sub>]<sup>–</sup>.