Calixarenes form polymetallic clusters with many first row transition metals and lanthanides via binding at the lower rim. A detailed theoretical study of the relative binding preferences for calixarene (C) toward the first row transition metals is presented. In order to do this, the binding energies of C with transition metals displaying a range of common oxidation states, and a variety of potential spin states of the bound cations were investigated using density functional theory. A known diagnostic test, B<inf>1</inf>, is employed as a measure to gauge the multireference nature of each compound and is used as justification for the choice of different DFT functionals employed.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry