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.
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.
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用于阴离子结合的双锑 (III) 化合物的设计、合成和结构表征以及通过锑二次键合相互作用进行卤化物结合的密度泛函理论评估。
DOI：
10.1021/acs.jpca.6b08170
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
Anthony F. Cozzolino
中科院分区：
文献类型：
--
作者：
J. Qiu;D. Unruh;Anthony F. Cozzolino
利用密度泛函理论计算设计了一种利用锑（III）二级键相互作用的阴离子受体。对化学文献中发现的有希望的基序进行了计算，其中两个锑位点被发现靠近卤化物阴离子。该研究扩展到结构相关的一类1,3,2-苯并二恶烷衍生物，以阐明其结合卤化物离子的潜力。评估了多种几何构象，并考虑了不同比例的卤化物阴离子。计算结果表明，这类阴离子受体对电荷密集的卤化物具有很强的亲和性。制备了这些1,3,2-苯并二恶虫酚衍生物，并评价了它们的合成可及性。一个物种的结构表征揭示了通过二次键相互作用结合多达三个电子给体的能力。这为今后这些锑系统在阴离子结合和识别方面的实验研究奠定了基础。
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.
影响因子：
2.8
作者：
N. Semenov;A. V. Lonchakov;N. Pushkarevsky;E. Suturina;V. V. Korolev-V.;E. Lork;V. Vasiliev;S. Konchenko;J. Beckmann;N. Gritsan;A. Zibarev
通讯作者：
N. Semenov;A. V. Lonchakov;N. Pushkarevsky;E. Suturina;V. V. Korolev-V.;E. Lork;V. Vasiliev;S. Konchenko;J. Beckmann;N. Gritsan;A. Zibarev
影响因子：
18.3
作者：
Watt, Michelle M.;Collins, Mary S.;Johnson, Darren W.
通讯作者：
Johnson, Darren W.
影响因子：
15
作者：
Jungbauer, Stefan H.;Huber, Stefan M.
通讯作者：
Huber, Stefan M.