title: Toward Understanding of the Lower Rim Binding Preferences of Calix[4]arene.
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, B1, 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.
authors.affiliation: Institute of Chemical Sciences, Heriot Watt University, Edinburgh EH14 4AS, United Kingdom.
authors.forename: Paul
authors.initials: P
authors.lastname: Murphy
authors.affiliation: Institute of Chemical Sciences, Heriot Watt University, Edinburgh EH14 4AS, United Kingdom.
authors.forename: Russell G
authors.initials: RG
authors.lastname: McKinlay
authors.affiliation: Institute of Chemical Sciences, Heriot Watt University, Edinburgh EH14 4AS, United Kingdom.
authors.forename: Scott J
authors.initials: SJ
authors.lastname: Dalgarno
authors.affiliation: Institute of Chemical Sciences, Heriot Watt University, Edinburgh EH14 4AS, United Kingdom.
authors.forename: Martin J
authors.initials: MJ
authors.lastname: Paterson