jp6b08170_si_002.pdf (1.15 MB)
Download fileDesign, Synthesis, and Structural Characterization of a Bisantimony(III) Compound for Anion Binding and the Density Functional Theory Evaluation of Halide Binding through Antimony Secondary Bonding Interactions
journal contribution
posted on 2016-10-21, 00:00 authored by Jinchun Qiu, Daniel K. Unruh, Anthony F. CozzolinoDensity functional
theory calculations were used to design an anion
receptor that utilizes antimony(III) secondary bonding interactions.
Calculations were performed on promising motifs found in the chemical
literature where two antimony sites were found in close proximity
to a halide anion. The study was extended to a structurally related
class of 1,3,2-benzodioxastibole derivatives to elucidate their potential
for binding halide ions. Multiple geometric conformations were evaluated
and various ratios of halide anions were considered. According to
the computation results, this class of anion receptors shows strong
affinities toward charge-dense halides. These 1,3,2-benzodioxastibole
derivatives were prepared to evaluate their synthetic accessibility.
Structural characterization of one species revealed the ability to
bind up to three electron donors through secondary bonding interactions.
This gates the future experimental study of these antimony systems
for anion binding and recognition.
History
Usage metrics
Categories
Keywords
Structural characterizationHalide BindingAnion Bindinganion bindingStructural Characterizationanion receptorantimony sitescomputation resultsderivativehalide anionshalide anionbinding halide ionsBonding Interactions DensityDensity Functional Theory Evaluationelectron donorstheory calculationschemical literatureinteractioncharge-dense halidesantimony systemsbenzodioxastiboleanion receptors