Design, 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,The Journal of Physical Chemistry A

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Design, 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
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2016-11-11 00:00:00 , DOI: 10.1021/acs.jpca.6b08170
Jinchun Qiu ₁ , Daniel K. Unruh ₁ , Anthony F. Cozzolino ₁

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Density 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.

中文翻译：

阴离子结合双锑（III）化合物的设计，合成和结构表征，以及通过锑次级键相互作用进行卤化物结合的密度泛函理论评价

密度泛函理论计算用于设计利用锑（III）二级键相互作用的阴离子受体。对化学文献中发现的有前途的基序进行了计算，在该基序中，两个锑位点非常靠近卤化物阴离子。这项研究扩展到与结构相关的1,3,2-苯并二恶唑烷衍生物类，以阐明其结合卤离子的潜力。评价了多种几何构型，并考虑了各种比例的卤化物阴离子。根据计算结果，这类阴离子受体对电荷密集的卤化物表现出很强的亲和力。制备这些1,3,2-苯并二恶唑烷衍生物以评估其合成可及性。一种物种的结构表征揭示了通过次级键相互作用最多可结合三个电子供体的能力。这开启了这些锑系统用于阴离子结合和识别的未来实验研究。

更新日期：2016-11-11

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