Show simple item record

dc.contributor.supervisor Schreckenbach, Georg (Chemistry) en
dc.contributor.author Berard, Joel J.
dc.date.accessioned 2008-05-07T17:06:16Z
dc.date.available 2008-05-07T17:06:16Z
dc.date.issued 2008-05-07T17:06:16Z
dc.identifier.citation Berard, J.J., Shamov, G.A., and Schreckenbach, G., J. Phys. Chem. A, 2007. 111(42): p. 10789-10803. en
dc.identifier.uri http://hdl.handle.net/1993/3034
dc.description.abstract Density functional (DFT) methods are first used to study 22 of the most stable solution-phase UN4O12 isomers containing uranyl nitrate, UO2(NO3)2. Based on relative free energy calculations, 4 solution (a6, a5, a8, and a1) and 5 gas-phase isomers (a1, a2, a3, b1, and b2) are identified as the strongest candidates to exist and possibly predominate within their respective environments. DFT is then applied to a new form of binucleating Schiff–base polypyrrolic macrocycles containing actinyl ions [AnO2]n+ (An = U, Np, Pu; n = 1, 2) and 3d transition metals (TM): Mn, Fe, Co, and Zn. Formal bond order evidence is provided for 24 TM to actinyl–endo–oxygen partial bond formations. Special structural cases are discussed. Redox potentials for AnVIO21/AnVO21– couples closely follow the Np > Pu > U trend seen for AnO2(H2O)52+/1+. Predictions of –1.10, 0.25, and 0.01 eV are made for U, Np, and Pu redox potentials. en
dc.format.extent 2228804 bytes
dc.format.mimetype application/pdf
dc.language.iso en_US
dc.rights info:eu-repo/semantics/openAccess
dc.subject actinides en
dc.subject DFT en
dc.subject actinyls en
dc.subject UN4O12 en
dc.subject uranyl nitrate en
dc.subject polypyrrolic macrocycles en
dc.title A density functional study of actinyl containing complexes en
dc.type info:eu-repo/semantics/masterThesis
dc.degree.discipline Chemistry en
dc.contributor.examiningcommittee Budzelaar, Peter (Chemistry)Fayek, Mostafa Fayek (Geological Science) en
dc.degree.level Master of Science (M.Sc.) en
dc.description.note May 2008 en


Files in this item

This item appears in the following Collection(s)

Show simple item record

View Statistics