液晶对氮氧苯甲醚和偶氮苯化合物的拓扑分析和分子模拟

IF 1.9 4区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Pramana Pub Date : 2023-06-30 DOI:10.1007/s12043-023-02568-3

P Srinivas, J Mahadev, K Hemalatha, M B Nandaprakash, R Somashekar

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引用次数: 0

摘要

我们利用已报道的实验晶体结构数据和分子动力学研究研究了液晶对偶氮苯甲醚和偶氮苯基化合物，以了解对偶氮苯甲醚显示中间相而不是偶氮苯化合物的根本原因。模拟的聚丙烯酸的模量和分子极化率与实验值一致。本研究也为了解这些化合物的结构-性质关系提供了新的思路。首次使用\( platon\)和生成的二维图进行拓扑数据分析。不同化合物的Cif文件。

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Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds

We have investigated liquid crystalline p-azoxyanisole and azobenzene based compounds using reported experimental crystal structure data and molecular dynamic study to understand the underlying reasons why p-azoxyanisole shows mesophase and not azobenzene compounds. Simulated moduli and molecular polarizabilities of PAA are in agreement with the reported experimental values. This study also gives an insight to understand the structure–property relation in these compounds. For the first time, topological data analysis has been carried out using two-dimensional plot that is generated using \( platon\) and.cif files of different compounds.

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来源期刊

Pramana 物理-物理：综合

CiteScore

3.60

自引率

7.10%

发文量

206

审稿时长

3 months

期刊介绍： Pramana - Journal of Physics is a monthly research journal in English published by the Indian Academy of Sciences in collaboration with Indian National Science Academy and Indian Physics Association. The journal publishes refereed papers covering current research in Physics, both original contributions - research papers, brief reports or rapid communications - and invited reviews. Pramana also publishes special issues devoted to advances in specific areas of Physics and proceedings of select high quality conferences.