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首页> 外文期刊>Crystallography reports >The role of a dielectric medium in a smectogenic Schiff base compound: A computational analysis
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The role of a dielectric medium in a smectogenic Schiff base compound: A computational analysis

机译：介电介质在近渗席夫碱化合物中的作用：计算分析

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A computational analysis of ordering in a smectogenic Schiff base compound, N-(4-n-heptyloxybenzylidine)-4-hexylaniline, has been carried out with the help of quantum mechanics and computer simulation. The complete neglect differential overlap (CNDO/2) method has been employed to compute the net atomic-charge and atomic dipole moment at each atomic center. The modified Rayleigh-Schrodinger perturbation theory with the multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a "6-exp" potential function has been assumed for short-range interactions. The interaction-energy values obtained through these computations were used to calculate the probability of each configuration in a dielectric medium at the phase-transition temperature (353 K). An attempt has been made to develop a new model of a smectogen in a dielectric medium. The present investigation provides theoretical support to the experimental observations.
机译：借助量子力学和计算机模拟，已进行了一种能产生渗墨的席夫碱化合物N-（4-正庚氧基苄基甲基）-4-己基苯胺的有序计算分析。已采用完全忽略微分重叠法（CNDO / 2）来计算每个原子中心的净原子电荷和原子偶极矩。修正的瑞利-薛定inger摄动理论与多中心多极扩展方法已被用来评估远程分子间的相互作用，而短距离相互作用假定为“ 6-exp”势函数。通过这些计算获得的相互作用能值可用于计算相变温度（353 K）下介电介质中每种结构的概率。已经尝试开发介电介质中的表面活性剂的新模型。本研究为实验观察提供理论支持。

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