Energy-Degeneracy-Driven Covalency in Actinide Bonding
| Autor: | Andrew Kerridge, Steven D. Conradson, Sharon E. Bone, Alex S. Ditter, Samantha K. Cary, Marianne P. Wilkerson, Enrique R. Batista, Richard L. Martin, Stefan G. Minasian, Stosh A. Kozimor, Henry S. La Pierre, Nikolas Kaltsoyannis, Kevin S. Boland, Matthias W. Löble, Veronika Mocko, Jason M. Keith, Laura E. Wolfsberg, David K. Shuh, David Clark, J. A. Bradley, Jing Su, Gerald T. Seidler, Ping Yang |
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| Rok vydání: | 2018 |
| Předmět: |
Chemical substance
Absorption spectroscopy 010405 organic chemistry Chemistry Actinide General Chemistry 010402 general chemistry 01 natural sciences Biochemistry Catalysis 0104 chemical sciences Metal ResearchInstitutes_Networks_Beacons/dalton_nuclear_institute Colloid and Surface Chemistry Chemical bond Covalent bond visual_art Chemical Sciences visual_art.visual_art_medium Physical chemistry Dalton Nuclear Institute Density functional theory Degeneracy (biology) |
| Zdroj: | Journal of the American Chemical Society, vol 140, iss 51 Su, Jing; Batista, Enrique R; Boland, Kevin S; Bone, Sharon E; Bradley, Joseph A; Cary, Samantha K; et al.(2018). Energy-Degeneracy-Driven Covalency in Actinide Bonding.. Journal of the American Chemical Society, 140(51), 17977-17984. doi: 10.1021/jacs.8b09436. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/74g4q2g1 Su, J, Batista, E R, Boland, K S, Bone, S E, Bradley, J A, Cary, S K, Clark, D L, Conradson, S D, Ditter, A S, Kaltsoyannis, N, Keith, J M, Kerridge, A, Kozimor, S A, Loeble, MW, Martin, R L, Minasian, S G, Mocko, V, La Pierre, H S, Seidler, G T, Shuh, D K, Wilkerson, M P, Wolfsberg, L E & Yang, P 2018, ' Energy-Degeneracy-Driven Covalency in Actinide Bonding ', Journal of the American Chemical Society, vol. 140, pp. 17977 . https://doi.org/10.1021/jacs.8b09436 |
| ISSN: | 1520-5126 |
| Popis: | Evaluating the nature of chemical bonding for actinide elements represents one of the most important and long-standing problems in actinide science. We directly address this challenge and contribute a Cl K-edge X-ray absorption spectroscopy and relativistic density functional theory study that quantitatively evaluates An-Cl covalency in AnCl62- (AnIV = Th, U, Np, Pu). The results showed significant mixing between Cl 3p- and AnIV 5f- and 6d-orbitals (t1u*/t2u* and t2 g*/eg *), with the 6d-orbitals showing more pronounced covalent bonding than the 5f-orbitals. Moving from Th to U, Np, and Pu markedly changed the amount of M-Cl orbital mixing, such that AnIV 6d - and Cl 3p-mixing decreased and metal 5f - and Cl 3p-orbital mixing increased across this series. |
| Databáze: | OpenAIRE |
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