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- Title
A DFT Insight on L <sub>n</sub>Pu<sup>+</sup> (L = C<sub>4</sub>H<sub>4</sub>, C<sub>5</sub>H<sub>5</sub>, C<sub>6</sub>H<sub>6</sub>; n = 1-3) Complexes: Nature of Interactions and Electronic Spectroscopy.
- Authors
Du, Jiguang; Jiang, Gang
- Abstract
The structures, bonding nature, and electronic spectra of Pu+-hydrocarbon complexes were investigated by using DFT. Our results indicate that electron promotion from 7s to 6d orbitals occurs when the Pu+ ion is involved in chemical bonding. Nucleus-independent chemical shift (NICS) values and electron localization function (ELF) analyses suggest that Pu+C5H5 is aromatic and shows a large reinforcement of the ring delocalization. The weakly covalent characters of Pu+-C bonds were revealed by quantum theory of atoms in molecules (QTAIM) topological analyses. Simulated electronic spectra show that the absorption bands are localized at 200-500 nm and are mainly attributed to the Pu(f)→Pu(d) transition or LMCT.
- Subjects
HYDROCARBONS; CHEMICAL bonds; HYDROCARBONS spectra; DENSITY functional theory; ELECTRONIC spectra; ELECTRON delocalization
- Publication
European Journal of Inorganic Chemistry, 2016, Vol 2016, Issue 10, p1589
- ISSN
1434-1948
- Publication type
Article
- DOI
10.1002/ejic.201501412