Literature DB >> 31086674

Structural and Computational Characterization of a Bridging Zwitterionic-Amidoxime Uranyl Complex.

Daniel A Decato1, Orion B Berryman1.   

Abstract

A bridging (μ2) neutral zwitterionic amidoxime binding mode previously unobserved between amidoximes and uranyl is reported and compared to other uranyl amidoxime complexes. Density functional theory computations show the dinuclear complex exhibits a shallow potential energy surface allowing for facile inclusion of a nonbonding water molecule in the solid-state.

Entities:  

Year:  2019        PMID： 31086674      PMCID： PMC6510399          DOI： 10.1039/C9QO00267G

Source DB:  PubMed          Journal:  Org Chem Front        ISSN： 2052-4110            Impact factor:   5.281


  29 in total

1.  Interactions of 1-methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2: structural, spectroscopic, and theoretical evidence for imidazole binding to the uranyl ion.

Authors:  Keith E Gutowski; Violina A Cocalia; Scott T Griffin; Nicholas J Bridges; David A Dixon; Robin D Rogers
Journal:  J Am Chem Soc       Date:  2007-01-24       Impact factor: 15.419

2.  Basis set exchange: a community database for computational sciences.

Authors:  Karen L Schuchardt; Brett T Didier; Todd Elsethagen; Lisong Sun; Vidhya Gurumoorthi; Jared Chase; Jun Li; Theresa L Windus
Journal:  J Chem Inf Model       Date:  2007-04-12       Impact factor: 4.956

3.  Theoretical investigations of uranyl-ligand bonding: four- and five-coordinate uranyl cyanide, isocyanide, carbonyl, and hydroxide complexes.

Authors:  Jason L Sonnenberg; P Jeffrey Hay; Richard L Martin; Bruce E Bursten
Journal:  Inorg Chem       Date:  2005-04-04       Impact factor: 5.165

4.  Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations.

Authors:  Bess Vlaisavljevich; Laura Gagliardi; Peter C Burns
Journal:  J Am Chem Soc       Date:  2010-10-20       Impact factor: 15.419

5.  Selective recognition and extraction of the uranyl ion.

Authors:  Aaron C Sather; Orion B Berryman; Julius Rebek
Journal:  J Am Chem Soc       Date:  2010-10-06       Impact factor: 15.419

6.  Oxygen exchange in uranyl hydroxide via two "nonclassical" ions.

Authors:  Michael Bühl; Georg Schreckenbach
Journal:  Inorg Chem       Date:  2010-04-19       Impact factor: 5.165

7.  Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory.

Authors:  Georg Schreckenbach; P. Jeffrey Hay; Richard L. Martin
Journal:  Inorg Chem       Date:  1998-08-24       Impact factor: 5.165

8.  Uranium(VI) bis(imido) chalcogenate complexes: synthesis and density functional theory analysis.

Authors:  Liam P Spencer; Ping Yang; Brian L Scott; Enrique R Batista; James M Boncella
Journal:  Inorg Chem       Date:  2009-03-16       Impact factor: 5.165

9.  Theoretical investigation of tautomerism in N-hydroxy amidines.

Authors:  Hossein Tavakol; Sattar Arshadi
Journal:  J Mol Model       Date:  2009-01-06       Impact factor: 1.810

10.  Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: a relativistic density functional study.

Authors:  Grigory A Shamov; Georg Schreckenbach; Richard L Martin; P Jeffrey Hay
Journal:  Inorg Chem       Date:  2008-01-29       Impact factor: 5.165
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  1 in total

1.  Uranyl Speciation on the Surface of Amidoximated Polyacrylonitrile Mats.

Authors:  Dmytro V Kravchuk; Anamar Blanes Diaz; Margaret E Carolan; Elias A Mpundu; David M Cwiertny; Tori Z Forbes
Journal:  Inorg Chem       Date:  2020-05-21       Impact factor: 5.165
  1 in total

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