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

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

Research output: Contribution to journalArticle

5 Citations (Scopus)
39 Downloads (Pure)

Abstract

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
Volume119
Issue number22
DOIs
Publication statusPublished - 4 Jun 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Toward understanding of the lower rim binding preferences of calix[4]arene'. Together they form a unique fingerprint.

  • Cite this