P Srinivas, J Mahadev, K Hemalatha, M B Nandaprakash, R Somashekar
{"title":"Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds","authors":"P Srinivas, J Mahadev, K Hemalatha, M B Nandaprakash, R Somashekar","doi":"10.1007/s12043-023-02568-3","DOIUrl":null,"url":null,"abstract":"<div><p>We have investigated liquid crystalline <i>p</i>-azoxyanisole and azobenzene based compounds using reported experimental crystal structure data and molecular dynamic study to understand the underlying reasons why <i>p</i>-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 <span>\\( platon\\)</span> and.cif files of different compounds.</p></div>","PeriodicalId":743,"journal":{"name":"Pramana","volume":"97 3","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s12043-023-02568-3.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Pramana","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1007/s12043-023-02568-3","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.
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