Work

Activation of H2O by ThO2– Experimental and Computational Studies

Year: 2024

Type: article

Abstract: A synergetic study that utilized anion photoelectron spectroscopy and high-level ab initio calculations has explored the activation of H 2 O molecules by ThO 2 – molecular anions. Both experiment and theory found conclusive evidence for said activation. In the experiments, this appeared as a tell-tale directional shift in the spectral profile of the anionic complex that ruled out physisorption, i.e., ThO 2 – (H 2 O), and implied chemisorption. In the computations, good agreement was found between the calculated and measured vertical detachment energies, and the atomic connectivity (the structure) of the resulting anionic complex was found to be [OTh(OH) 2 ] – .

Source: The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.4c06238

Authors: Burak A. Tufekci, Tatsuya Chiba, Jinheng Xu, Lan Cheng, Kit H. Bowen

Institution: Johns Hopkins University

Language: English

Topic: Radioactive element chemistry and processing

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: U.S. Department of Energy, Basic Energy Sciences

Awards: G3746363196, DEVELOPMENT OF NOVEL RELATIVISTIC ELECTRONIC STRUCTURE METHODS FOR ACTINIDE-CONTAINING COMPOUNDS, URANIUM-CONTAINING AND THORIUM-CONTAINING ANIONS STUDIED BY PHOTOELECTRON SPECTROSCOPY, G7411786755