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: Contribución a una revistaArtículo

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 originalInglés
Páginas (desde-hasta)181-186
Número de páginas6
PublicaciónChemical Physics Letters
Volumen641
DOI
EstadoPublicada - 16 nov 2015

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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