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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Electron Paramagnetic Resonance and ab Initio Structural Studies on Liquid Crystalline Systems
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Electron Paramagnetic Resonance and ab Initio Structural Studies on Liquid Crystalline Systems

机译：液晶系统的电子顺磁共振和从头算结构研究

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摘要

Electron paramagnetic resonance studies, using PD-Tempone as a probe, on the n-hexyl and n-heptyl members of the p-cyanophenyl p-(n-alkyl)benzoate (RCBz) liquid crystals confirm the previously observed of the discontinuities in the a and g-factor values on solidification and on melting of the 6CB liquid directions Careful analysis of an unusual variation in the g-factor value on cooling and heating in the vicinity of the nematic-to-isotropic transition points to the existence of molecular change alongside the bulk change. for such changes is provided by the results of differential scanning calorimetry (DSC) measurements and ab initio calculations using the STO-3G basis set. DSC endothermic peaks on cooling (or exothermic peaks on heating) that are independent of cooling (or heating) rates reflect a conformational change. DSC also-solid the existence of polymorphic solid that, on heating, undergoes a series of rate-dependent modifications until the most stable solid form is reached. The STO-3G ab initio calculations suggest three possible conformers for these liquid crystals.
机译：使用PD-Tempone作为探针对对氰基苯基对（n-烷基）苯甲酸酯（RCBz）液晶的正己基和正庚基成员进行电子顺磁共振研究，证实了先前观察到的不连续性6CB液体方向在凝固和熔化时的a和g因子值仔细分析向列向各向同性转变点附近冷却和加热时g因子值的异常变化，这表明存在分子变化以及大量更改。通过使用STO-3G基集的差示扫描量热法（DSC）测量结果和从头算来提供针对此类更改的信息。与冷却（或加热）速率无关的DSC在冷却时的吸热峰（或在加热时的放热峰）反映了构象变化。 DSC还固结了多晶型固体的存在，该固体在加热时会经历一系列速率相关的修饰，直到达到最稳定的固体形式。 STO-3G从头算计算为这些液晶提出了三种可能的构象异构体。

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