Density functional theory investigations on the binding modes of amidoximes with uranyl ions

Dalton Transactions : an International Journal of Inorganic Chemistry
Chuting YangSheng Hu

Abstract

Density functional theory (DFT) calculations have been carried out to examine the relative facilities of different coordination modes of aromatic amidoximes (AOs) with UO2(NO3)2. Various η(1)-, η(2)- and chelated κ(2)-coordination modes of the possible neutral AO, tautomerized neutral (TAO, with the hydroxylic hydrogen transferring to the oximic nitrogen atom) and anionic amidoxime (AAO, formed by the deprotonation of AO) were examined. The results indicate that η(1)-O of the TAO and η(1)-O/η(2)-NO of AAO are the most plausible coordination modes. Three types of uranyl complexes, i.e. UO2(NO3)2(TAO)(AAO), UO2(NO3)2(AAO)2 and UO2(EtOH)2(AAO)2 are the predominant binding structures. The good consistency between the calculation results and the experimental observations verifies the proposed conclusions.

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Citations

May 18, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Sokratis T TsantisSpyros P Perlepes
Oct 19, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Zhen QinXiaolin Wang
May 16, 2019·Organic Chemistry Frontiers : an International Journal of Organic Chemistry·Daniel A Decato, Orion B Berryman
Jan 13, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Bo LiDe-En Jiang

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