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首页> 外文期刊>The Journal of Chemical Physics >Ordering of apolar and polar solutes in nematic solvents
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Ordering of apolar and polar solutes in nematic solvents

机译：向列溶剂中非极性和极性溶质的有序排列

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摘要

The quadrupolar splittings of deuteriated para- and ortho-dichlorobenzene (1,4-DCB and 1,2-DCB,respectively) are measured by nuclear magnetic resonance (NMR) in the nematic solvents hexyl-and pentyloxy-substitutted diphenyl diacetylene (DPDA-C6 and DPDA-OC5,respectively). Measurements are taken fo rall four combinations of the nominally apolar (1,4-DCB) and polar (1,2-DCB) solutes in the apolar (DPDA-C6) and polar (DPDA-OC5) solvents,and throughout the entire nematic temperature range of the solutions. The temperature dependence of the second-rank orientational order parameters of the solutes are obtained from these measurements and the respective order parameters of the mesogenic cores of solvent molecules are obtained independently from carbon-13 NMR measurements. The order parameter profiles of the two solutes are found to be very different but show little variation form one solvent to the other. The results are analyzed and interpreted in terms of the underlying molecular interactions using atomistic solvent-solute potentials. The inlfuence of electrostatic interactions on solute ordering is directly evaluated by computing the order parameters with and without the electrostatic component of the atomistic potential. It is observed to be small. It is also found that the important interactions in these solvent-solute systems are operative over short intermolecular distances for which the representation of the partial charge distributions interms of overall molecular dipole and quadrupole moments is not valid.
机译：通过核磁共振（NMR）在向列溶剂己基和戊氧基取代的二苯基二乙炔（DPDA- C6和DPDA-OC5分别）。在非极性（DPDA-C6）和极性（DPDA-OC5）溶剂中以及整个向列相中，对名义上的非极性（1,4-DCB）和极性（1,2-DCB）溶质的四种组合进行测量溶液的温度范围。从这些测量中获得了溶质的二级取向参数的温度依赖性，并且从碳13 NMR测量中独立获得了溶剂分子的介晶核的各个顺序参数。发现两种溶质的有序参数曲线非常不同，但是从一种溶剂到另一种溶剂显示出很小的变化。使用原子性溶剂-溶质电势，根据潜在的分子相互作用对结果进行了分析和解释。静电相互作用对溶质有序性的影响可以通过计算有或没有原子电势的静电成分的有序参数来直接评估。观察到它很小。还发现这些溶剂-溶质体系中的重要相互作用在较短的分子间距离上起作用，对于该距离而言，整体分子偶极和四极矩的部分电荷分布的表示无效。

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