AUTHOR=Chen Ruxian , Razzaque Asima , Khalil Maham , Kanwal Salma , Noor Saima , Nazir Robina 

TITLE=Expected values of topological descriptors for possible kink chains of type 2⊤2

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 12 - 2024

YEAR=2025

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2024.1517892

DOI=10.3389/fchem.2024.1517892

ISSN=2296-2646

ABSTRACT=In this paper, we investigate square-hexagonal chains, a class of systems where the inner dual of a structure with a square-hexagon shape forms a path graph. The specific configuration of square and hexagonal polygons, and how they are concatenated, leads to different types of square-hexagonal chains. A square containing a vertex of degree 2 is classified as having a kink, and the resulting kink is referred to as a type ⊤2 kink. This kink is further subdivided into three types: ⊤12, 2⊤2, and 2⊤3. We focus on the kink chain of type 2⊤2 and compute various topological descriptors for this configuration. By deriving analytical expressions, we determine the maximizing and minimizing values of these descriptors. Additionally, we provide a comprehensive analysis of the expected values for these descriptors and offer a comparison of their behaviors through analytical, numerical, and graphical methods. These results offer insights into the structural properties and behavior of square-hexagonal chains, particularly in relation to the optimization of topological descriptors.