Activation of H2O by ThO2- Experimental and Computational Studies.

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry A Pub Date : 2025-01-09 Epub Date: 2024-12-30 DOI:10.1021/acs.jpca.4c06238
Burak A Tufekci, Tatsuya Chiba, Jinheng Xu, Lan Cheng, Kit H Bowen
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引用次数: 0

Abstract

A synergetic study that utilized anion photoelectron spectroscopy and high-level ab initio calculations has explored the activation of H2O molecules by ThO2- 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., ThO2-(H2O), 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]-.

ThO2活化H2O的实验与计算研究。
一项利用阴离子光电子能谱和高水平从头计算的协同研究探索了H2O分子被ThO2-分子阴离子活化。实验和理论都发现了这种激活的确凿证据。在实验中,这表现为阴离子配合物光谱轮廓的方向性变化,排除了物理吸附,即ThO2-(H2O),并暗示了化学吸附。在计算中,计算得到的垂直脱离能与实测值吻合较好,得到的阴离子配合物的原子连通性(结构)为[OTh(OH)2]-。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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