AUTHOR=Roy S. , Noah Antony Daniel Renai P. , Jyothish K. 

TITLE=On computation of information entropy measures for certain fractal molecular architectures

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 13 - 2025

YEAR=2025

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2025.1677841

DOI=10.3389/fchem.2025.1677841

ISSN=2296-2646

ABSTRACT=Fractal molecular structures constitute a distinct category of systems characterized by self-similarity and hierarchical growth patterns, which can be effectively examined by graph-theoretical methods. This manuscript introduces a refined adaptation of Shannon’s entropy calculation method by evaluating the degree-based topological indices for fractal molecular structures, specifically Kekulene (KEn) and Terpyridine Complex Sierpinski Triangle (SEn) systems, and examines their physicochemical implications. Builds upon previously reported hydrogen-bonded fractal architectures, we have generated graphical representations of these fractal molecular structures in the form of a Kekulene ring and a Sierpinski triangular system. Subsequent computational analysis enabled the determination of entropy values for degree-based topological descriptors. These calculations provide valuable insights into the structural complexity and molecular properties of the fractal systems, offering potential applications in quantitative structure-property relationship and quantitative structure-activity relationship analyses for advanced material design and synthesis.