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oai:uvadoc.uva.es:10324/226242021-06-23T11:52:43Zcom_10324_1186com_10324_931com_10324_894col_10324_1404

00925njm 22002777a 4500 dc Molpeceres de Diego, Germán author Rayón Rico, Víctor Manuel author Barrientos Benito, María Carmen author Largo Cabrerizo, Antonio author 2016 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. Journal of Physical Chemistry A , 2016 Apr 14;120(14):2232-9 1089-5639 http://uvadoc.uva.es/handle/10324/22624 10.1021/acs.jpca.6b00543 Journal of Physical Chemistry A Molecular Structure and Bonding in Plutonium Carbides: A Theoretical Study of PuC3