Pressure-induced polymerization (PIP) of aromatic molecules has emerged as an effective method for synthesizing various carbon-based materials. The selection of suitable functionalized molecular precursors is crucial for obtaining the desired structures and functions. In this work, 1,4-difluorobenzene (1,4-DFB) was selected as the building block for PIP. In situ high-pressure investigations of 1,4-DFB reveal a phase transition at approximately 12.0 GPa and an irreversible chemical reaction at 18.7 GPa. Structural analysis of the product and the kinetics of the reaction uncovered the formation of pseudo-hexagonal stacked fluoro-diamond nanothreads with linear growth. Compared to the crystal structure of benzene under high pressure, 1,4-DFB exhibits higher compression along the [001] axis. The anisotropic compression is attributed to the stronger H⋯π interactions along the [01] axis and the potential compression-inhibiting H⋯F interactions along the [100] and [010] axes, and it facilitates a possible reaction pathway along the [01] axis. This work emphasizes the crucial role of functionalization in modulating molecular stacking and influencing the reaction pathway.

中文翻译：

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1,4-二氟苯对氟化金刚石纳米线的压力诱导聚合


芳香族分子的压力诱导聚合 （PIP） 已成为合成各种碳基材料的有效方法。选择合适的功能化分子前驱体对于获得所需的结构和功能至关重要。在这项工作中，选择 1,4-二氟苯 （1,4-DFB） 作为 PIP 的构建单元。1,4-DFB 的原位高压研究显示，在 12.0 GPa 左右时发生相变，在 18.7 GPa 时发生不可逆化学反应。产物的结构分析和反应动力学揭示了线性生长的伪六边形堆叠氟金刚石纳米线的形成。与苯在高压下的晶体结构相比，1,4-DFB沿[001]轴表现出更高的压缩率。各向异性压缩归因于沿 [01 ] 轴的更强的 H⋯π 相互作用以及沿 [100] 和 [010] 轴的潜在压缩抑制 H⋯F 相互作用，它促进了沿 [01 ] 轴的可能反应途径。这项工作强调了功能化在调节分子堆积和影响反应途径中的关键作用。