分子间相互作用在稳定双扭-弯相结构中的作用
The role of intermolecular interactions in stabilizing the structure of the nematic twist-bend phase
摘要：
分子结构与非关税壁垒相形成之间的关系仍处于早期发展阶段。这主要与分子几何结构有关，而NTB相和电子结构之间的相关性是模糊的。为了探索电子效应对NTB相的性质和稳定性的影响，我们研究了2，3-二氟-4，4-二戊基-对三联苯二聚体（DTC 5Cn）。我们使用了红外偏振光谱，这至少在原则上可以带来有关NTB相的有序性的信息。所有的二聚体都显示出在过渡到NTB相时平行偶极子的跃迁偶极矩dμ/dQ的平均值显著下降，而垂直偶极子的跃迁偶极矩d μ/dQ的平均值增加，尽管单体的跃迁偶极矩d μ/dQ保持不变。这些结果与DFT模拟的振动偶极子衍生物的分子组装在伪层的NTB相吻合。用密度泛函理论计算了氢键复合物的几何和电子性质。我们提供了实验和理论证据的稳定NTB相的阵列的多个氢键（XF... HX，X-苯环）。
英文摘要：
The relationship between the molecular structure and the formation of the NTB phase is still at an early stage of development. This is mainly related to molecular geometry, while the correlation between the NTB phase and the electronic structure is ambiguous. To explore the electronic effect on properties and stabilization of the NTB phase we investigated 2,3-difluoro-4,4-dipentyl-p-terphenyl dimers (DTC5Cn). We used IR polarized spectroscopy, which can at least in principle, bring information about the ordering in NTB phase. All dimers show a significant drop of the average value of the transition dipole moment dμ/dQ for parallel dipoles at the transition to the NTB phase, and an increase for perpendicular dipoles, despite its remaining unchanged for the monomer. These results coincide well with DFT simulations of vibrational dipole derivatives for molecules assembled in pseudo-layers of the NTB phase. The DFT calculations were used to determine the geometric and electronic properties of the hydrogen bonded complexes. We have provided experimental and theoretical evidence of stabilization of the NTB phase by arrays of multiple hydrogen bonds (XF...HX, X-benzene ring).
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