...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystallography reports >Computational analysis of ordering in higher homologous series of nBAC: The effect of a dielectric medium
【24h】

Computational analysis of ordering in higher homologous series of nBAC: The effect of a dielectric medium

机译：nBAC较高同源序列有序的计算分析：电介质的影响

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A computational analysis of ordering in higher homologous series of p-n-alkylbenzoic acids (nBAC) that have 7 (7BAC) and 9 (9BAC) carbon atoms in the alkyl chain has been carried out on the basis of quantum mechanics and intermolecular forces. The molecular geometry of 7BAC and 9BAC has been constructed on the basis of published crystallographic data with the standard values of bond lengths and bond angles. The evaluation of atomic charge and dipole moment at each atomic center has been carried out through the complete neglect differential overlap (CNDO/2) method. The configurational energy has been computed via the Rayleigh-Schrodinger perturbation method. The total interaction energy values obtained through these computations were used to calculate the probability of each configuration in a dielectric medium at the nematic-isotropic-transition temperature through the use of the Maxwell-Boltzmann formula. It has been observed that there is a considerable rise in the probability of interactions, although the order of preference remains the same. The present article offers theoretical support to the experimental observations. In addition, this provides a new way of looking at the liquid-crystalline molecules in a dielectric medium.
机译：基于量子力学和分子间作用力，对烷基链中具有7个（7BAC）和9个（9BAC）碳原子的对位正烷基苯甲酸（nBAC）的更高同源序列进行了计算分析。 7BAC和9BAC的分子几何结构是基于已公开的晶体学数据以及键长和键角的标准值构建的。已通过完全忽略微分重叠（CNDO / 2）方法对每个原子中心处的原子电荷和偶极矩进行了评估。构型能量已通过瑞利-施罗丁格摄动法计算。通过这些计算获得的总相互作用能值，通过使用麦克斯韦-玻耳兹曼公式，计算出在向列各向同性转变温度下电介质中每种构型的概率。已经观察到，尽管偏好的顺序保持不变，但是相互作用的可能性有了相当大的提高。本文为实验观察提供理论支持。此外，这提供了一种查看介电介质中液晶分子的新方法。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号