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Please use this identifier to cite or link to this item: http://uvadoc.uva.es/handle/10324/22624
Title: Molecular Structure and Bonding in Plutonium Carbides: A Theoretical Study of PuC3
Authors: Molpeceres, Germán
Rayón Rico, Víctor Manuel
Barrientos Benito, Carmen
Largo Cabrerizo, Antonio
Issue Date: 2016
Publisher: American Chemical Society
Description: Producción Científica
Citation: Journal of Physical Chemistry A , 2016 Apr 14;120(14):2232-9
Abstract: The most relevant species of plutonium tricarbide were characterized using theoretical methods. The global minimum is predicted to be a fan structure where the plutonium atom is bonded to a quasi-linear C3 unit. A rhombic isomer, shown to be a bicyclic species with transannular C-C bonding, lies about 39 kJ/mol above the fan isomer. A linear PuCCC isomer and a three-membered ring CPuC2 isomer were found to be higher in energy (150 and 195 kJ/mol, respectively, above the predicted global minimum). The possible processes for the formation of these species are discussed, and the IR spectra were predicted to help in possible experimental detection. The nature of the Pu-C interaction has been analyzed in terms of a topological analysis of the electronic density, showing that Pu-C bonding is essentially ionic with a certain degree of covalent character.
Classification: Moléculas-Estructura
ISSN: 1089-5639
Peer Review: SI
DOI: 10.1021/acs.jpca.6b00543
Sponsor: Junta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA330U13)
Publisher Version: http://pubs.acs.org/
Rights Owner: © American Chemical Society
Language: eng
URI: http://uvadoc.uva.es/handle/10324/22624
Rights: info:eu-repo/semantics/openAccess
Appears in Collections:DEP63 - Artículos de revista

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