Abstract
Introduction: A graph is supposed to be regular if all vertices have equal degree, otherwise irregular.
Materials and Methods: Polycyclic aromatic hydrocarbons are important combusting material and considered as a class of carcinogens. These polycyclic aromatic hydrocarbons play an important role in graphitisation of medical science. A topological index is a function that assigns a numerical value to a (molecular) graph that predicts various physical, chemical, biological, thermodynamical and structural properties of (molecular) graphs. An irregular index is a topological index that measures the irregularity of atoms with respect to their bonding for the chemical compounds which are involved in the under studying graphs.
Results and Discussion: In this paper, we will compute an analysis of distance based irregular indices of polycyclic aromatic hydrocarbons. A comparison among the obtained indices with the help of their numerical values and the 3D presentations is also included. The efficient and steady indices of polycyclic aromatic hydrocarbons are addressed in the form of their irregularities.
Conclusion: Connection based study of the molecular graphs is more suitable than the degree based irregularity indices.
Keywords: Topological descriptors, irregularity indices, degree, connection number, polycyclic aromatic hydrocarbons, molecular graphs, molecular descriptors, edge partitions.
Graphical Abstract
Call for Papers in Thematic Issues
Exploring the Role of Chemical Graph Theory in Advancing Current Organic Synthesis
Organic synthesis is a fundamental discipline in chemistry, crucial for the creation of complex molecules with diverse applications in pharmaceuticals, materials science, and beyond. However, the process of designing efficient synthetic routes for target molecules remains challenging. Chemical graph theory, a branch of theoretical chemistry, offers powerful tools for understanding ...read more
Photoswitches for Molecular Recognition
This Special Issue would cover the hot topics on synthesis and chemical and photophysical characterization of new photoswitchable derivatives and their applications on molecular recognition of metabolites and biological active compounds, both in physiological medium and in living cells. Photoswitches are compounds that can change their conformation or properties in ...read more
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