Computational study of organo-cesium complexes and the possibility of lanthanide/actinide ions substitution

Walter A. Rabanal-León, Guillermo Martinez-Ariza, Sue A. Roberts, Christopher Hulme, Ramiro Arratia-Pérez

Resultado de la investigación: Article

Resumen

Relativistic DFT calculations suggest that two organo-cesium complexes studied herein afford large HOMO-LUMO gaps of around 2.4 eV with the PBE xc-functional, which accounts for their stability. Energy decomposition studies suggest these two complexes are largely ionic with about 20% covalency. However, when the Cs+ ions are substituted by the isoelectronic La3+ and Th4+, their predicted ionicity decreases significantly. The significant increase in covalence indicates that employing Ugi reaction cascades that afford tetramic acid-based organo-cesium complexes may be extended to La3+ and Th4+ organometallics.

Idioma originalEnglish
Páginas (desde-hasta)181-186
Número de páginas6
PublicaciónChemical Physics Letters
Volumen641
DOI
EstadoPublished - 16 nov 2015

Huella dactilar

Actinoid Series Elements
Lanthanoid Series Elements
Cesium
cesium
Substitution reactions
Ions
substitutes
covalence
Organometallics
Discrete Fourier transforms
cascades
ions
Decomposition
decomposition
acids
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Rabanal-León, Walter A. ; Martinez-Ariza, Guillermo ; Roberts, Sue A. ; Hulme, Christopher ; Arratia-Pérez, Ramiro. / Computational study of organo-cesium complexes and the possibility of lanthanide/actinide ions substitution. En: Chemical Physics Letters. 2015 ; Vol. 641. pp. 181-186.
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Computational study of organo-cesium complexes and the possibility of lanthanide/actinide ions substitution. / Rabanal-León, Walter A.; Martinez-Ariza, Guillermo; Roberts, Sue A.; Hulme, Christopher; Arratia-Pérez, Ramiro.

En: Chemical Physics Letters, Vol. 641, 16.11.2015, p. 181-186.

Resultado de la investigación: Article

TY - JOUR

T1 - Computational study of organo-cesium complexes and the possibility of lanthanide/actinide ions substitution

AU - Rabanal-León, Walter A.

AU - Martinez-Ariza, Guillermo

AU - Roberts, Sue A.

AU - Hulme, Christopher

AU - Arratia-Pérez, Ramiro

PY - 2015/11/16

Y1 - 2015/11/16

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AB - Relativistic DFT calculations suggest that two organo-cesium complexes studied herein afford large HOMO-LUMO gaps of around 2.4 eV with the PBE xc-functional, which accounts for their stability. Energy decomposition studies suggest these two complexes are largely ionic with about 20% covalency. However, when the Cs+ ions are substituted by the isoelectronic La3+ and Th4+, their predicted ionicity decreases significantly. The significant increase in covalence indicates that employing Ugi reaction cascades that afford tetramic acid-based organo-cesium complexes may be extended to La3+ and Th4+ organometallics.

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