Mechanochemical Preparation of Dipyridyl-Naphthalenediimide Cocrystals: Relative Role of Halogen-Bond and π–π Interactions,Crystal Growth & Design

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Mechanochemical Preparation of Dipyridyl-Naphthalenediimide Cocrystals: Relative Role of Halogen-Bond and π–π Interactions
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-09-01 , DOI: 10.1021/acs.cgd.1c00531
Paolo P Mazzeo _{1,

2} , Marianna Pioli ₁ , Fabio Montisci ₁ , Alessia Bacchi _{1,

2} , Paolo Pelagatti _{1,

3}

Affiliation

Naphthalenediimide derivates are a class of π-conjugated molecules largely investigated in the literature and used as building blocks for metal–organic frameworks or coformers for hydrogen-bond-based cocrystals. However, their tendency to establish halogen-bond interactions remains unexplored. By using a crystalline engineering approach, we report here four new cocrystals with N,N′-di(4-pyrydyl)-naphthalene-1,4,5,8-tetracarboxidiimide and diiodo-substituted coformers, easily obtained via a mechanochemical protocol. Cocrystals were characterized via NMR, electron ionization mass spectrometry, thermogravimetric analysis, powder X-ray diffraction, and single-crystal X-ray diffraction. Crystallographic structures were then finely examined and correlated with energy framework calculations to understand the relative contribution of halogen-bond and π–π interactions toward framework stabilization.

中文翻译：

二吡啶基-萘二亚胺共晶的机械化学制备：卤素键和π-π相互作用的相对作用

萘二亚胺衍生物是一类 π 共轭分子，在文献中进行了大量研究，用作金属有机骨架的构建单元或氢键基共晶的共形成物。然而，它们建立卤素键相互作用的趋势仍未得到探索。通过使用晶体工程方法，我们在此报告了四种具有N、N 的新共晶'-di(4-pyrydyl)-naphthalene-1,4,5,8-tetracarboxidiimide 和二碘取代的共形成物，很容易通过机械化学协议获得。通过核磁共振、电子电离质谱、热重分析、粉末 X 射线衍射和单晶 X 射线衍射表征共晶。然后仔细检查晶体结构并与能量框架计算相关联，以了解卤素键和 π-π 相互作用对框架稳定的相对贡献。

更新日期：2021-10-06

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