Mass spectrometric and theoretical study on the formation of uranyl hydride from uranyl carboxylate
Literature Information
Xiuting Chen, Yu Gong
Uranyl hydride in the form of HUO2Cl2− was prepared upon collision-induced dissociation of (RCO2)UO2Cl2− (R = H, CH3CH2, CH3CH2CH2, CH3CHCH, (CH3)2CH, C5H9, C6H11 and C6H5CH2CH2) in the gas phase. It was found that uranyl hydrides result from alkene and alkyne elimination with concomitant β-hydride transfer of uranyl alkylides RUO2Cl2− following decarboxylation of the carboxylates with the exception of (HCO2)UO2Cl2−, and formation of HUVIO2Cl2− through alkene/alkyne loss is in competition with neutral ligand loss to give UVO2Cl2−. According to the calculations at the B3LYP level, loss of a neutral ligand is slightly less favorable in the cases of (CH3CH2)UO2Cl2− and (CH3CH2CH2)UO2Cl2−, and the situations of (CH3CHCH)UO2Cl2−, ((CH3)2CH)UO2Cl2−, (C5H9)UO2Cl2−, (C6H11)UO2Cl2− and (C6H5CH2CH2)UO2Cl2− with β-hydrogen atoms should be similar despite the fact that the yield of uranyl hydride depends on the nature of the ligand. Although no uranyl hydride was observed when β-hydrogen is not available in the carboxylate precursor, there is no HUO2Cl2− generated from (C6H5CO2)UO2Cl2−, (2-C6H4FCO2)UO2Cl2− and (CH2CHCH2CO2)UO2Cl2− with β-hydrogen either. This is attributed to the much more favorable formation of UO2Cl2− over HUO2Cl2− as revealed by the B3LYP calculations, which is similar to the absence of HUO2Cl2− in the (CH3CO2)UO2Cl2− case where highly reactive CH2 would be formed.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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