A Comparative IRMPD and DFT Study of Fe3+ and UO2(2+) Complexation with N-methylacetohydroxamic Acid

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10374843" target="_blank" >RIV/00216208:11310/18:10374843 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.inorgchem.7b02567" target="_blank" >https://doi.org/10.1021/acs.inorgchem.7b02567</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.7b02567" target="_blank" >10.1021/acs.inorgchem.7b02567</a>

Result language
angličtina
Original language name
A Comparative IRMPD and DFT Study of Fe3+ and UO2(2+) Complexation with N-methylacetohydroxamic Acid
Original language description
Iron(III) and uranyl complexes of N-methylacetohydroxamic acid (NMAH) have been investigated by mass spectrometry, infrared multiphoton dissociation (IRMPD) spectroscopy, and density functional theory (DFT) calculations. A comparison between IRMPD and theoretical IR spectra enabled one to probe the structures for some selected complexes detected in the gas phase. The results show that coordination of Fe3+ and UO2(2+) by hydroxamic acid is of a very similar nature. Natural bond orbital analysis suggests that bonding in uranyl complexes possesses a slightly stronger ionic character than that in iron complexes. Collision-induced dissociation (CID), IRMPD, and O-18-labeling experiments unambiguously revealed a rare example of the U=O bond activation concomitant with the elimination of a water molecule from the gaseous [UO2(NMA)(NMAH)(2)](+) complex. The U=O bond activation is observed only for complexes with one monodentate NMAH molecule forming a hydrogen bond toward one "yl" oxygen atom, as was found by DFT calculations. This reactivity might explain oxygen exchange observed for uranyl complexes.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
<a href="/en/project/GA14-20077S" target="_blank" >GA14-20077S: Non-heme iron catalysts: Investigation of reaction mechanisms</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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