RT info:eu-repo/semantics/article
T1 Molecular Structure and Bonding in Plutonium Carbides: A Theoretical Study of PuC3
A1 Molpeceres de Diego, Germán
A1 Rayón Rico, Víctor Manuel
A1 Barrientos Benito, María Carmen
A1 Largo Cabrerizo, Antonio
K1 Moléculas-Estructura
AB 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.
PB American Chemical Society
SN 1089-5639
YR 2016
FD 2016
LK http://uvadoc.uva.es/handle/10324/22624
UL http://uvadoc.uva.es/handle/10324/22624
LA eng
NO Journal of Physical Chemistry A , 2016 Apr 14;120(14):2232-9
NO Producción Científica
DS UVaDOC
RD 20-abr-2024