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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Alignment and relaxation dynamics of dye molecules in host-guest inclusion compounds as probed by dielectric spectroscopy
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Alignment and relaxation dynamics of dye molecules in host-guest inclusion compounds as probed by dielectric spectroscopy

机译：介电光谱法研究主体-客体内含物化合物中染料分子的排列和弛豫动力学

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摘要

The alignment and relaxation dynamics of a polar dye molecule, N,N-dimethyl-4(4-nitrophenylazo)aniline (DNAA), in zeolite L and perhydrotriphenylene (PHTP) channels were investigated by means of a combination of optical, dielectric, and quantum-chemical methods. Both the zeolite L and PHTP channels enable the dye molecules to align along the channel axis. An amplified net dipole moment of DNAA in PHTP is observed and attributed to enhanced 1D close alignment of dye molecules. In zeolite L channels, a concentration gradient is found with aggregation at the channel entrances. The dynamics of the dye in zeolite L channels reveals localized conical rotational fluctuation modes following Arrhenius-type activation with energy of 0.31 eV, which we assign to small noninteracting fluctuating polar units of the dyes being loosely aligned or isolated. Unlike zeolite L, relaxations in PHTP are characterized by cooperative wobbling motions interpreted as increased intermolecular dipole interaction due to a closely packed one-dimensional array. Temperature-dependent activation energies of 0.25 eV below 0 °C and 0.37 eV at ambient temperature reflect the role of the soft channel walls in the activation process.
机译：研究了极性染料分子N，N-二甲基-4（4-硝基苯基偶氮）苯胺（DNAA）在沸石L和过氢三亚苯基（PHTP）通道中的排列和弛豫动力学，方法是结合了光，电介质和量子化学方法。沸石L和PHTP通道均使染料分子沿通道轴排列。观察到PHTP中DNAA的放大净偶极矩，并归因于染料分子的一维紧密排列。在L型沸石通道中，发现浓度梯度在通道入口处聚集。沸石L通道中染料的动力学揭示了在Arrhenius型激活后，能量为0.31 eV的局部圆锥形旋转波动模式，我们将其分配为染料的小的非相互作用波动极性单元，它们疏松排列或分离。与L型沸石不同，PHTP中的弛豫的特征在于协同摆动运动，这被解释为由于紧密堆积的一维阵列而导致分子间偶极相互作用增加。温度相关的活化能在0°C以下为0.25 eV，在环境温度下为0.37 eV，反映了软通道壁在活化过程中的作用。

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