title: Novel binding of beryllium to dicarboxyimidazole-based model compounds and polymers.
abstract: The ligand 4,5-dicarboxyimidazole (H(2)DCI) and its methyl derivative 1-methyl-4,5-dicarboxyimidazole (H(2)MDCI) have been shown to bind to Be(II) forming a zwitterionic species that has been structurally characterized. A new dicarboxyimidazole-based polymer has been prepared and its Be-binding properties have been studied using NMR ((1)H and (9)Be) and fluorescence spectroscopy; it represents a rare example of beryllium binding to a polymer. Models of the mononuclear and polymeric Be(II)-binding sites have been studied using density functional theory (DFT), and the (9)Be NMR chemical shifts of these model materials have been calculated for the purpose of direct comparison to experimentally observed values. Differences in the binding modes of the mononuclear and polymeric species are discussed.
authors.affiliation: Chemistry Division, MS J582, Los Alamos National Laboratory, NM 87545, USA. p.g.plieger@massey.ac.nz
authors.forename: Paul G
authors.initials: PG
authors.lastname: Plieger
authors.forename: Deborah S
authors.initials: DS
authors.lastname: Ehler
authors.forename: Brandy L
authors.initials: BL
authors.lastname: Duran
authors.forename: Tammy P
authors.initials: TP
authors.lastname: Taylor
authors.forename: Kevin D
authors.initials: KD
authors.lastname: John
authors.forename: Timothy S
authors.initials: TS
authors.lastname: Keizer
authors.forename: T Mark
authors.initials: TM
authors.lastname: McCleskey
authors.forename: Anthony K
authors.initials: AK
authors.lastname: Burrell
authors.forename: Jeffrey W
authors.initials: JW
authors.lastname: Kampf
authors.forename: Thomas
authors.initials: T
authors.lastname: Haase
authors.forename: Paul G
authors.initials: PG
authors.lastname: Rasmussen
authors.forename: Jennifer
authors.initials: J
authors.lastname: Karr