Toward understanding of the lower rim binding preferences of calix[4]arene

Paul Murphy, Russell G. McKinlay, Scott J. Dalgarno, Martin J. Paterson*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
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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 calix[4]arene (C[4]) toward the first row transition metals is presented. In order to do this, the binding energies of C[4] 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.

Original languageEnglish
Pages (from-to)5804-5815
Number of pages12
JournalJournal of Physical Chemistry A
Issue number22
Publication statusPublished - 4 Jun 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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