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• W2313308216 endingPage "1970" @default.
• W2313308216 startingPage "1955" @default.
• W2313308216 abstract "The gas-phase reactions of two dipositive actinide ions, Th(2+) and U(2+), with CH(4), C(2)H(6), and C(3)H(8) were studied by both experiment and theory. Fourier transform ion cyclotron resonance mass spectrometry was employed to study the bimolecular ion-molecule reactions; the potential energy profiles (PEPs) for the reactions, both observed and nonobserved, were computed by density functional theory (DFT). The experiments revealed that Th(2+) reacts with all three alkanes, including CH(4) to produce ThCH(2)(2+), whereas U(2+) reacts with C(2)H(6) and C(3)H(8), with different product distributions than for Th(2+). The comparative reactivities of Th(2+) and U(2+) toward CH(4) are well explained by the computed PEPs. The PEPs for the reactions with C(2)H(6) effectively rationalize the observed reaction products, ThC(2)H(2)(2+) and UC(2)H(4)(2+). For C(3)H(8) several reaction products were experimentally observed; these and additional potential reaction pathways were computed. The DFT results for the reactions with C(3)H(8) are consistent with the observed reactions and the different products observed for Th(2+) and U(2+); however, several exothermic products which emerge from energetically favorable PEPs were not experimentally observed. The comparison between experiment and theory reveals that DFT can effectively exclude unfavorable reaction pathways, due to energetic barriers and/or endothermic products, and can predict energetic differences in similar reaction pathways for different ions. However, and not surprisingly, a simple evaluation of the PEP features is insufficient to reliably exclude energetically favorable pathways. The computed PEPs, which all proceed by insertion, were used to evaluate the relationship between the energetics of the bare Th(2+) and U(2+) ions and the energies for C-H and C-C activation. It was found that the computed energetics for insertion are entirely consistent with the empirical model which relates insertion efficiency to the energy needed to promote the An(2+) ion from its ground state to a prepared divalent state with two non-5f valence electrons (6d(2)) suitable for bond formation in C-An(2+)-H and C-An(2+)-C activated intermediates." @default.
• W2313308216 created "2016-06-24" @default.
• W2313308216 creator A5013277909 @default.
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• W2313308216 creator A5030230442 @default.
• W2313308216 creator A5046220572 @default.
• W2313308216 creator A5076282881 @default.
• W2313308216 creator A5087704848 @default.
• W2313308216 date "2011-01-25" @default.
• W2313308216 modified "2023-09-24" @default.
• W2313308216 title "Gas-Phase Reactions of the Bare Th²⁺ and U²⁺ Ions with Small Alkanes, CH₄, C₂H₆, and C₃H₈: Experimental and Theoretical Study of Elementary Organoactinide Chemistry" @default.
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• W2313308216 doi "https://doi.org/10.1021/ja109621n" @default.
• W2313308216 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21265548" @default.
• W2313308216 hasPublicationYear "2011" @default.
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