Computational Studies on Diverse Characterizations of Molecular Descriptors for Graphyne Nanoribbon Structures

Muhammad Awais Raza, Muhammad Khalid Mahmood, Muhammad Imran, Fairouz Tchier, Daud Ahmad, Muhammad Kashif Masood

Research output: Contribution to journalArticlepeer-review


Materials made of graphyne, graphyne oxide, and graphyne quantum dots have drawn a lot of interest due to their potential uses in medicinal nanotechnology. Their remarkable physical, chemical, and mechanical qualities, which make them very desirable for a variety of prospective purposes in this area, are mostly to blame for this. In the subject of mathematical chemistry, molecular topology deals with the algebraic characterization of molecules. Molecular descriptors can examine a compound’s properties and describe its molecular topology. By evaluating these indices, researchers can predict a molecule’s behavior including its reactivity, solubility, and toxicity. Amidst the captivating realm of carbon allotropes, (Formula presented.) -graphyne has emerged as a mesmerizing tool, with exquisite attention due to its extraordinary electronic, optical, and mechanical attributes. Research into its possible applications across numerous scientific and technological fields has increased due to this motivated attention. The exploration of molecular descriptors for characterizing (Formula presented.) -graphyne is very attractive. As a result, it is crucial to investigate and predict (Formula presented.) -graphyne’s molecular topology in order to comprehend its physicochemical characteristics fully. In this regard, various characterizations of (Formula presented.) -graphyne and zigzag (Formula presented.) -graphyne nanoribbons, by computing and comparing distance-degree-based topological indices, leap Zagreb indices, hyper leap Zagreb indices, leap gourava indices, and hyper leap gourava indices, are investigated.

Original languageEnglish
Article number6597
Issue number18
Publication statusPublished - Sept 2023


  • distance-degree-based molecular descriptors
  • graphyne nanoribbon structures
  • molecular descriptors
  • molecular symmetry
  • pharmaceutical materials

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry


Dive into the research topics of 'Computational Studies on Diverse Characterizations of Molecular Descriptors for Graphyne Nanoribbon Structures'. Together they form a unique fingerprint.

Cite this