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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish (US)
Pages (from-to)181-186
Number of pages6
JournalChemical Physics Letters
Volume641
DOIs
StatePublished - Nov 16 2015

ASJC Scopus subject areas

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

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