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Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines

机译：卤化硼亚酞菁的晶体和固态排列趋势

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摘要

A series of new crystal structures for the boron subphthalocyanine (BsubPc) derivatives chloro hexachloro BsubPc (Cl-Cl_6BsubPc), chloro dodecachloro BsubPc (Cl- Cl_(12)BsubPc), bromo/chloro hexachloro BsubPc (Br_(0.27)|Cl_(0.73)- Cl_6BsubPc), bromo dodecachloro BsubPc (Br-Cl_(12)BsubPc), and pentafluorophenoxy dodecachloro BsubPc (F_5PhOCl_(12)BsubPc) are reported. By combining these new crystal structures with a series of previously published structures into a comprehensive study, we have outlined several new structure crystal property/solid-state arrangement relationships for this expanded list of BsubPc derivatives. Parameters that were examined to establish the relationships include (a) geometric descriptors of the BsubPc molecular structure including the bowl shape of the BsubPcs; (b) molar density of the crystals; and (c) void volume fraction (Φ). Variations in the peripheral substituents (from hydrogen to fluorine and chlorine) were found to have a profound effect on the solid-state arrangement. No significant changes were noted when the axial substituent was varied from chlorine to bromine, whereas replacement of the axial halide with a pentafluorophenoxy fragment resulted in a notable change (as expected). It was also found that Cl-C12BsubPc (and its derivatives) had a high tendency to co-crystallize with solvents (form solvates), which resulted in a significantly different solidstate arrangement. We believe the observations detailed in this paper will lead to routes to engineer the crystallization of BsubPcs to facilitate tailored solid-state arrangement and properties.
机译：硼亚酞菁硼（BsubPc）衍生物氯六氯BsubPc（Cl-Cl_6BsubPc），氯十二氯BsubPc（Cl- Cl_（12）BsubPc），溴/氯六氯BsubPc（Br_（0.27）| Cl_（0.73）的一系列新晶体结构）-Cl_6BsubPc），溴十二氯BsubPc（Br-Cl_（12）BsubPc）和五氟苯氧基十二氯BsubPc（F_5PhOCl_（12）BsubPc）被报道。通过将这些新的晶体结构与一系列先前发表的结构相结合，进行全面的研究，我们概述了此BsubPc衍生物扩展列表的几种新结构的晶体性质/固态排列关系。为建立关系而检查的参数包括：（a）BsubPc分子结构的几何描述符，包括BsubPcs的碗形; （b）晶体的摩尔密度; （c）空隙体积分数（Φ）。发现外围取代基的变化（从氢到氟和氯）对固态排列有深远的影响。当轴向取代基从氯变为溴时，未观察到显着变化，而用五氟苯氧基片段取代轴向卤化物导致了显着变化（如预期）。还发现Cl-C12BsubPc（及其衍生物）具有与溶剂（形成溶剂化物）共结晶的高度趋势，这导致明显不同的固态排列。我们相信，本文中详述的观察结果将引导工程化BsubPcs的结晶，以促进定制的固态排列和性能。

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