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Collision‐induced dissociation of [UO2(NO3)3]− and [UO2(NO3)2(O2)]− and reactions of product ions with H2O and O2
Journal of Mass Spectrometry ( IF 1.9 ) Pub Date : 2021-01-22 , DOI: 10.1002/jms.4705
Amanda R. Bubas 1, 2 , Evan Perez 1, 3 , Luke J. Metzler 1 , Scott D. Rissler 1 , Michael J. Van Stipdonk 1
Affiliation  

Electrospray ionization (ESI) can produce a wide range of gas‐phase uranyl (UO22+) complexes for tandem mass spectrometry studies of intrinsic structure and reactivity. We describe here the formation and collision‐induced dissociation (CID) of [UO2(NO3)3] and [UO2(NO3)2(O2)]. Multiple‐stage CID experiments reveal that the complexes dissociate in reactions that involve elimination of O2, NO2, or NO3, and subsequent reactions of interesting uranyl‐oxo product ions with (neutral) H2O and/or O2 were investigated. Density functional theory (DFT) calculations reproduce experimental results and show that dissociation of nitrate ligands, with ejection of neutral NO2, is favored for both [UO2(NO3)3] and [UO2(NO3)2(O2)]. DFT calculations also suggest that H2O adducts to products such as [UO2(O)(NO3)] spontaneously rearrange to create dihydroxides and that addition of O2 is favored over addition of H2O to formally U(V) species.

中文翻译:

碰撞诱导的[UO2(NO3)3]-和[UO2(NO3)2(O2)]-的解离以及产物离子与H2O和O2的反应

电喷雾电离(ESI)可以产生多种气相铀酰(UO 2 2+)配合物,用于串联质谱研究固有结构和反应性。我们在这里描述[UO 2(NO 33 ] -和[UO 2(NO 32(O 2)] -的形成和碰撞诱导解离(CID)。多阶段CID实验表明,络合物在涉及消除O 2,NO 2或NO 3的反应中解离,以及随后有趣的铀酰-氧代产物离子与(中性)H反应研究了2 O和/或O 2。密度泛函理论(DFT)计算重现了实验结果,结果表明,[UO 2(NO 33 ] -和[UO 2(NO 32(O )都有利于硝酸盐配体的分解和中性NO 2的喷射。2)] -。DFT计算还表明,H 2 O加成产物会自动重排生成[UO 2(O)(NO 3)] -二氧化氢,并添加O 2与在正式的U(V)物种中添加H 2 O相比,它更受欢迎。
更新日期:2021-02-11
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