najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2024-15-1-16-22najo-26Research ArticleMATHEMATICSМАТЕМАТИКАGraph spectral analysis of nonane isomersГраф-спектральный анализ изомеров нонанаhttps://orcid.org/0009-0002-3858-7399ЭндрюБ. И.AndrewB. I.

Barnabas I. Andrew – Department of Mathematics, Faculty of Engineering and Technology, SRM Institute of Science and Technology.

Kattankulathur, Tamil Nadu 603203

ab8559@srmist.edu.inhttps://orcid.org/0000-0002-2200-688XАнурадхаА.AnuradhaA.

Ambarishan Anuradha – Department of Mathematics, Faculty of Engineering and Technology, SRM Institute of Science and Technology.

Kattankulathur, Tamil Nadu 603203

anuradha@srmist.edu.inSRM Institute of Science and TechnologyIndia2024310520251511622Copyright © Andrew B.I., Anuradha A., 20252025Эндрю Б.И., Анурадха А.Andrew B.I., Anuradha A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/26

A group of substances known as alkanes is made up of carbon and hydrogen atoms bound together only by single covalent bond with the chemical formula CnH2n+2. Isomers are those molecules with identical chemical formula but different structural arrangement. Due to this, their corresponding molecular graphs differ in structure thereby leading to distinct spectral parameters. In this work, the spectral parameters of all isomers of nonane C9H20 have been computed and its relationship with its eigenvalue-based entropy is established. The spectral results are then correlated with the density value of the nonane isomers and it is found that the “spectral gap” is closely associated to that of density.

Группа веществ, известных как алканы, состоит из атомов углерода и водорода, связанных между собой только одинарной ковалентной связью с химической формулой Cn H2n+2. Изомеры – это молекулы с одинаковой химической формулой, но разным структурным строением. Из-за этого соответствующие молекулярные графы различаются по структуре, что приводит к различным спектральным параметрам. В данной работе рассчитаны спектральные параметры всех изомеров нонана C9 H20 и установлена их связь с его энтропией, основанной на собственных значениях. Спектральные результаты затем коррелируют со значением плотности изомеров нонана, и обнаруживается, что «спектральная щель» тесно связана с плотностью.

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The authors declare that there are no conflicts of interest present.