Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-σ-Hole Donors

Irina S.  Aliyarova; Daniil M.  Ivanov; Natalia S.  Soldatova; Alexander S.  Novikov; Pavel S.  Postnikov; Mekhman S.  Yusubov; Vadim Yu.  Kukushkin

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Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-σ-Hole Donors

机译：涉及二芳基酮阳离子作为碘（III）的分叉卤素键合 - 基于双Σ-孔供体

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机译：Cl–Au–Cl）卤素键（XB）和更传统的离子间双中心C–I··Cl–Au XB。即使在以下情况下，也可以形成以二芳基碘铵阳离子为碘（III）中心的XB∠（C–I··X）远小于180°（在我们的实验中减少了55°）。剑桥大学结构数据库的搜索和处理揭示了涉及二芳基碘铵物种的其他分叉XB示例。所有已确认的含二芳基碘酸根阳离子的分叉XB被分类并分为两类：“分叉+双中心”和“双分叉”结构类型。在ωB97XD/DZP-DKH理论水平上，用密度泛函理论（DFT）计算和分子中原子量子理论（QTAIM）框架下的电子密度分布拓扑分析研究了XB相互作用的性质和能量。所有XB触点的性质都是纯非共价的，分叉XB的总能量通常比两个中心XB的能量高约50%。]]> 展开▼

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《Crystal growth & design》 |2021年第2期|共12页

作者
Irina S. Aliyarova; Daniil M. Ivanov; Natalia S. Soldatova; Alexander S. Novikov; Pavel S. Postnikov; Mekhman S. Yusubov; Vadim Yu. Kukushkin;
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作者单位

Institute of Chemistry Saint Petersburg State University;

Institute of Chemistry Saint Petersburg State University;

Institute of Chemistry Saint Petersburg State University;

Institute of Chemistry Saint Petersburg State University;

Research School of Chemistry and Applied Biomedical Sciences Tomsk Polytechnic University;

Research School of Chemistry and Applied Biomedical Sciences Tomsk Polytechnic University;

Institute of Chemistry Saint Petersburg State University;

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正文语种 eng

中图分类晶体学;

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4. Diaryliodonium as a double sigma-hole donor: the dichotomy of thiocyanate halogen bonding provides divergent solid state arylation by diaryliodonium cations [J] . Soldatova Natalia S., Postnikov Pavel S., Suslonov VitaIli V., Organic Chemistry Frontiers . 2020,第16期

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6. A Bidentate Iodine(III)-Based Halogen-Bond Donor as a Powerful Organocatalyst [J] . Heinen Flemming, Reinhard Dominik L., Engelage Elric, Angewandte Chemie . 2021,第10期

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7. Development of Novel π-Extended Halogen Bond Donor:Synthesis and Application of Perfluorinated Iodoperylene [C] . Naoya Ohtsuka, Hino Ota, ToshiyasuSuzuki 日本化学会春季年会 . 2020

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8. Base-Promoted Stoichiometric Alkyl Carbon-Halogen Bond Cleavage and Catalytic Hydrodehalogenation with Water by Rhodium Porphyrins and Iodine-Catalyzed Carbon-Carbon σ-Bond Hydrogenation with Water [D] . Yang, Wu. 2018

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11. Mechanisms of Poliovirus Inactivation by Chlorine Dioxide and Iodine and the Effects of Cations on Halogen Inactivation [R] . Alvarez, M. E. , O'Brien, R. T. 1982

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Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-σ-Hole Donors

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