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Computation of entropy measures for phthalocyanines and porphyrins dendrimers

Shazia Manzoor, Muhammad Kamran Siddiqui, Sarfraz Ahmad

2021International Journal of Quantum Chemistry14 citationsDOI

Abstract

Abstract Dendrimer designs include three distinct parts: a focal point, an interior construction with repetitive branches, and an exterior design with practical gatherings. Dendrimers are a class of polymeric materials. They are fabricated three dimensional, mano‐disperse structure having tree like branches. Dendrimers are also called arborols and cascade. Because of their outstanding physical and chemical properties, as well as a wide range of intriguing applications in numerous fields, dendrimers hold a prominent role in research. Also, a considerable spectrum of topological indices is accessible, among which bond‐additive and distance‐based indices are generally purposed in QSPR/QSAR studies. These indices indicate different structural properties. In this study we compute the Mostar, Padmakar–Ivan (PI), and Szeged indices for the molecular graphs of two kinds of dendrimers accepting phthalocyanines and porphyrins as their cores. Moreover, we computed the entropies of these structures by developing a connection between these indices and their entropies.

Topics & Concepts

DendrimerEntropy (arrow of time)ComputationQuantitative structure–activity relationshipCascadeMaterials scienceComputational chemistryChemistryTopology (electrical circuits)MathematicsThermodynamicsPhysicsOrganic chemistryStereochemistryAlgorithmCombinatoricsChromatographyComputational Drug Discovery MethodsGraph theory and applicationsFree Radicals and Antioxidants
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