Thiacalixarene-Supported MoNa Clusters: Crystal Transition and Mo-S Coordination on Visible-Light Absorption,Crystal Growth & Design

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Thiacalixarene-Supported MoNa Clusters: Crystal Transition and Mo-S Coordination on Visible-Light Absorption
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-11-12 , DOI: 10.1021/acs.cgd.0c01204
Xinxin Hang _{1,

2} , Yanan Yu ₁ , Zhao Wang ₁ , Yanfeng Bi ₁

Affiliation

Here, we report four molybdenum-sodium-based molecular architectures featuring the dinuclear molybdenum units built from p-tert-butylthiacalix[4]arene through solvent-induced assembly. The Mo₈Na₆ cluster crystallized from a methanol and N,N-dimethylformamide mixed solution, whereas not only an infinite coordination polymer Mo₄Na₄ but also a cluster Mo₈Na₈α were formed simultaneously in sole methanol solvent. Digestion of Mo₈Na₈α in dichloromethane, followed by addition of methanol, recrystallized into the Mo₈Na₈β cluster, exhibiting conformation transformation of the thiacalix[4]arene. Two unprecedented Mo-S coordination modes displayed in a Mo₂ unit for the four complexes. The clusters Mo₈Na₆, Mo₈Na₈α, and Mo₈Na₈β showed UV–vis absorption up to 700 nm with a band gap at 1.98 eV (Mo₈Na₆), 1.82 eV (Mo₈Na₈α), and 1.75 eV (Mo₈Na₈β). Density functional theory calculations indicated that the solid-state visible-light absorption differences of clusters Mo₈Na₆ and Mo₈Na₈β were attributed to the different Mo-S coordination geometry.

中文翻译：

噻吩并芳烃支持的MoNa团簇：可见光吸收的晶体跃迁和Mo-S配位

这里，我们报告四钼基钠的分子结构设有从内置双核钼单元p -叔-butylthiacalix [4]通过溶剂诱导组件芳烃。的莫₈的Na ₆簇从甲醇和结晶Ñ，Ñ二甲基甲酰胺混合溶液中，而不仅聚合物的无限协调沫₄的Na ₄也是一个簇沫₈的Na ₈ α是在鞋底甲醇溶剂同时形成。的消化沫₈的Na ₈ α在二氯甲烷中，然后加入甲醇，重结晶进沫₈的Na ₈ β簇，表现出硫杂杯的构象转化[4]芳烃。Mo ₂单元中显示了四个复合物的两个前所未有的Mo-S配位模式。簇沫₈的Na ₆，莫₈的Na ₈ α，和莫₈的Na ₈ β表明UV-vis吸收到与带隙700nm的1.98电子伏特（沫₈的Na ₆），1.82电子伏特（莫₈的Na ₈ α），和1.75电子伏特（莫₈的Na ₈ β）。密度泛函理论计算表明，集群的固态可见光吸收差异沫₈的Na ₆和沫₈的Na ₈ β归因于不同的Mo-S配位几何形状。

更新日期：2020-12-02

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