Cargando…
On detour index of cycloparaphenylene and polyphenylene molecular structures
Cycloparaphenylene is a particle that comprises a few benzene rings associated with covalent bonds in the para positions to frame a ring-like structure. Similarly, poly (para-phenylenes) are macromolecules that include benzenoid compounds straightforwardly joined to each other by C–C bonds. Because...
Autores principales: | , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8316579/ https://www.ncbi.nlm.nih.gov/pubmed/34316003 http://dx.doi.org/10.1038/s41598-021-94765-6 |
_version_ | 1783729881597607936 |
---|---|
author | Prabhu, S. Nisha, Y. Sherlin Arulperumjothi, M. Jeba, D. Sagaya Rani Manimozhi, V. |
author_facet | Prabhu, S. Nisha, Y. Sherlin Arulperumjothi, M. Jeba, D. Sagaya Rani Manimozhi, V. |
author_sort | Prabhu, S. |
collection | PubMed |
description | Cycloparaphenylene is a particle that comprises a few benzene rings associated with covalent bonds in the para positions to frame a ring-like structure. Similarly, poly (para-phenylenes) are macromolecules that include benzenoid compounds straightforwardly joined to each other by C–C bonds. Because of their remarkable architectural highlights, these structures have fascinated attention from numerous vantage focuses. Descriptors are among the most fundamental segments of prescient quantitative structure-activity and property relationship (QSAR/QSPR) demonstrating examination. They encode chemical data of particles as quantitative numbers, which are utilized to create a mathematical correlation. The nature of a predictive model relies upon great demonstrating insights, yet additionally on the extraction of compound highlights. To a great extent, Molecular topology has exhibited its adequacy in portraying sub-atomic structures and anticipating their properties. It follows a two-dimensional methodology, just thinking about the interior plan, including molecules. Explicit subsets speak the design of every atom of topological descriptors. When all around picked, these descriptors give a unique method of describing an atomic system that can represent the most significant highlights of the molecular structure. Detour index is one such topological descriptor with much application in chemistry, especially in QSAR/QSPR studies. This article presents an exact analytical expression for the detour index of cycloparaphenylene and poly (para-phenylene). |
format | Online Article Text |
id | pubmed-8316579 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-83165792021-07-29 On detour index of cycloparaphenylene and polyphenylene molecular structures Prabhu, S. Nisha, Y. Sherlin Arulperumjothi, M. Jeba, D. Sagaya Rani Manimozhi, V. Sci Rep Article Cycloparaphenylene is a particle that comprises a few benzene rings associated with covalent bonds in the para positions to frame a ring-like structure. Similarly, poly (para-phenylenes) are macromolecules that include benzenoid compounds straightforwardly joined to each other by C–C bonds. Because of their remarkable architectural highlights, these structures have fascinated attention from numerous vantage focuses. Descriptors are among the most fundamental segments of prescient quantitative structure-activity and property relationship (QSAR/QSPR) demonstrating examination. They encode chemical data of particles as quantitative numbers, which are utilized to create a mathematical correlation. The nature of a predictive model relies upon great demonstrating insights, yet additionally on the extraction of compound highlights. To a great extent, Molecular topology has exhibited its adequacy in portraying sub-atomic structures and anticipating their properties. It follows a two-dimensional methodology, just thinking about the interior plan, including molecules. Explicit subsets speak the design of every atom of topological descriptors. When all around picked, these descriptors give a unique method of describing an atomic system that can represent the most significant highlights of the molecular structure. Detour index is one such topological descriptor with much application in chemistry, especially in QSAR/QSPR studies. This article presents an exact analytical expression for the detour index of cycloparaphenylene and poly (para-phenylene). Nature Publishing Group UK 2021-07-27 /pmc/articles/PMC8316579/ /pubmed/34316003 http://dx.doi.org/10.1038/s41598-021-94765-6 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Prabhu, S. Nisha, Y. Sherlin Arulperumjothi, M. Jeba, D. Sagaya Rani Manimozhi, V. On detour index of cycloparaphenylene and polyphenylene molecular structures |
title | On detour index of cycloparaphenylene and polyphenylene molecular structures |
title_full | On detour index of cycloparaphenylene and polyphenylene molecular structures |
title_fullStr | On detour index of cycloparaphenylene and polyphenylene molecular structures |
title_full_unstemmed | On detour index of cycloparaphenylene and polyphenylene molecular structures |
title_short | On detour index of cycloparaphenylene and polyphenylene molecular structures |
title_sort | on detour index of cycloparaphenylene and polyphenylene molecular structures |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8316579/ https://www.ncbi.nlm.nih.gov/pubmed/34316003 http://dx.doi.org/10.1038/s41598-021-94765-6 |
work_keys_str_mv | AT prabhus ondetourindexofcycloparaphenyleneandpolyphenylenemolecularstructures AT nishaysherlin ondetourindexofcycloparaphenyleneandpolyphenylenemolecularstructures AT arulperumjothim ondetourindexofcycloparaphenyleneandpolyphenylenemolecularstructures AT jebadsagayarani ondetourindexofcycloparaphenyleneandpolyphenylenemolecularstructures AT manimozhiv ondetourindexofcycloparaphenyleneandpolyphenylenemolecularstructures |