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首页> 外文期刊>Crystal growth & design >Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material
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Reorganization of Intermolecular Interactions in the Polymorphic Phase Transition of a Prototypical Dithiazolyl-Based Bistable Material

机译：基于原型二亚唑基的双稳态材料的多态性相转变中的分子间相互作用的重组

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摘要

The spin transitions undergone by several molecular crystals of dithiazolyl (DTA) radicals make this type of radical promising candidates for future sensors and memory devices. Here, we present a systematic computational study of the intermolecular interactions existing in the two polymorphs of the neutral radical 1,3,5-trithia-2,4,6-triazapentalenyl in order to elucidate the origin of the difference in energy between those two polymorphs involved in its spin transition and to understand the crystal packing of this prototype of bistable materials. The pi-pi interactions between radicals are the main driving force for the crystal packing of both polymorphs, which comprises pi-stacks of radicals. Among the interstack interactions, the strongest ones are those mediated by six- and four-center S center dot center dot center dot N bridges. The difference in energy between polymorphs, in turn, is mainly controlled also by the intrastack pi-pi intermolecular interactions, and the interstack S center dot center dot center dot S contacts instead of the S center dot center dot center dot N contacts. Since the supramolecular motifs herein identified as important for the crystal packing and/or for the energy difference between polymorphs (and, thus, for the spin transition temperature) are common to other members of the DTA family, our results provide valuable information to understand better the structure and properties of other switchable DTA-based materials.
机译：通过二唑基（DTA）自由基的几个分子晶体经历了旋转过渡，为未来的传感器和存储器装置进行这种类型的激进候选者。在这里，我们介绍了中性自由基1,3,5-TriThia-2,4,6-三嗪烯基的两种多晶型物中存在的分子间相互作用的系统计算研究，以阐明这两者之间的能量差异的来源涉及其旋转过渡的多晶型物，并了解这种双稳态材料原型的晶体包装。自由基之间的PI-PI相互作用是两种多晶型物的晶体包装的主要驱动力，其包括基团的基团。在界面互动中，最强大的是由六和四中心S中心点中心点中心点N桥梁介导的那些。多晶型物之间的能量差异也主要由Intrastack Pi-Pi分子间相互作用控制，以及界面中心点中心点中心点S触点而不是S中心点中心点中心点N触点。由于本文的超分子基质鉴定为晶体包装和/或用于多晶型物之间的能量差异（并且因此，对于旋转过渡温度）的能量差是DTA家族的其他成员，我们的结果提供了更好的信息其他可切换DTA基材料的结构和性能。

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  • 来源
    《Crystal growth & design》 |2019年第4期|共11页
  • 作者

    Francese Tommaso; Mota Fernando; Deumal Merce; Novoa Juan J.; Havenith Remco W. A.; Broer Ria; Ribas-Arino Jordi;

  • 作者单位

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis C Marti &

    Franques 1 E-08028 Barcelona Spain;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis C Marti &

    Franques 1 E-08028 Barcelona Spain;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis C Marti &

    Franques 1 E-08028 Barcelona Spain;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis C Marti &

    Franques 1 E-08028 Barcelona Spain;

    Univ Groningen Zernike Inst Adv Mat Theoret Chem Groningen Netherlands;

    Univ Groningen Zernike Inst Adv Mat Theoret Chem Groningen Netherlands;

    Univ Barcelona Dept Ciencia Mat &

    Quim Fis C Marti &

    Franques 1 E-08028 Barcelona Spain;

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  • 正文语种 eng
  • 中图分类 晶体学;
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