Comparative structural analysis of certain covalent organic frameworks through entropy and degree-based topological
Flemin Sajeev1, Roy S2, Jyothish K1
1Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, 632014, India.
None:
Topological indices are graph invariants of the molecular graph that facilitate the study of structural characteristics pertaining to connectivity and shape. This paper addresses the application of degree-based topological indices coupled with Shannon entropy to analyze the structural features of covalent organic frameworks JLU44 and JLU45. Covalent Organic Frameworks (COFs) are a class of crystelline, porus organic polymers characterized by strong covalent linages between their building blocks. The study addresses the complexity and uncertainties inherent in molecular structures by pinpointing graph-theoretical metrics, effectively representing the connectivity and interaction dynamics among the molecules. The utilization of Shannon entropy derived from topological indices improves the understanding of structural information, aiding in the comparative analysis of the frameworks' structural characteristics. This demonstrates the efficiency of entropy-based metrics in measuring molecular complexity and highlights the value of topological descriptors in furthering the investigation of chemically relevant graph structures.
Related Concept Videos
Network Covalent Solids
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
MO Theory and Covalent Bonding
Structure of Conjugated Dienes
Conjugated dienes are compounds characterized by the presence of alternating double and single bonds. In a conjugated system like 1,3-butadiene, the unhybridized 2p orbital on each carbon overlaps continuously, allowing the π electrons to be delocalized across the entire molecule. In contrast, this type of overlap does not occur in cumulated and isolated dienes, such as 2,3-pentadiene and 1,4-pentadiene, respectively. Instead, the π electrons remain localized between the...
Molecular Geometry and Dipole Moments


