Molecular topological characterization of three classes of polycyclic aromatic hydrocarbons

Prabhu, S.; Murugan, G. Senthil; Arockiaraj, Micheal; Arulperumjothi, M.; Manimozhi, V.

doi:10.1016/j.molstruc.2020.129501

Cited by 36 publications

(13 citation statements)

References 35 publications

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“…The building block shown in Figure 1 is n-circumscribed by itself in order to generate the zigzag hexagonal kekulene ZHK(n), as in Figure 2a. The armchair hexagonal kekulene AHK(n) is constructed by replacing the benzene units in hexa-cata-hexabenzocoronene cHBC(n) 68 by kekulene, whereas the rectangular kekulene RK(m, n) is obtained by arranging the kekulenes in a rectangular m × n grid as shown in Figure 2b,c. 3.1. Additive Degree and Degree-Sum-Based Topological Indices.…”

Section: Resultsmentioning

confidence: 99%

Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance

Kavitha¹,

Abraham²,

Arockiaraj³

et al. 2021

J. Phys. Chem. A

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Tessellations of kekulenes and cycloarenes are of considerable interest as nanomolecular belts in trapping and transportation of heavy metal ions and chloride ions, as they possess optimal electronic features and pore sizes. A class of cycloarenes called kekulenes have been the focus of several experimental and theoretical studies from the stand point of aromaticity, superaromaticity, chirality, and novel electrical and magnetic properties. In the present study, we investigate the entropies and topological characterization of different tessellations of kekulenes through topological computations of superaromatic structures with pores. We introduce the self-powered vertex degree-based topological indices and then derive the graph entropy measures for three different tessellations (zigzag, armchair, and rectangular) via various molecular descriptors that we derive here. Several applications to computing the molecular properties are pointed out. We demonstrate the existence of isentropic and yet nonisomorphic tessellations of kekulenes for the first time. The two tessellations are predicted to be quite close in energy with comparable energy gaps. Graph theory-based PPP methods with parameters derived from higher levels of theory are proposed to be promising tools for the predictions of relative stabilities of kekulene tessellations. We show that the developed techniques can be applied in the general context of artificial intelligence for the machine generation of nuclear magnetic resonance and electron spin resonance spectroscopic patterns as well as in robust computations of thermochemistry of a large combinatorial libraries of tessellations of kekulenes through the generation of bond-equivalence classes.

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Section: Resultsmentioning

confidence: 99%

Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance

Kavitha¹,

Abraham²,

Arockiaraj³

et al. 2021

J. Phys. Chem. A

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“…To know more about neighborhood degree based topological indices and its applications reader can refer [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41].…”

Section: Preliminariesmentioning

confidence: 99%

Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial

Govardhan

Santiago

Prabhu³

et al. 2022

Preprint

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For a long time, the structure and characteristics of benzene and other arenes have piqued researchers curiosity in quantum chemistry. The structural features of polycyclic aromatic compounds, like the fundamental molecular topology, have a strong influence on their chemical and biological properties. Quantitative structure-activity and property relationship (QSAR/QSPR) techniques for predicting characteristics of polycyclic aromatic compounds (PAC) and related graphs from chemical structures have been developed in this approach. To obtain degree-based topological indices, we have many polynomials. The neighbourhood M-polynomial is one of these polynomials, which is used to produce a number of topological indices based on neighborhood degree sum. In this study, we offer the exact analytical expressions of neighborhood M-polynomial and their corresponding topological indices for supercoronene (SC), cove-hexabenzocoronene (cHBC), and triangular-shaped discotic graphene (TDG) with hexabenzocorenene (HBC) as the base molecule. The findings could help with the development of physicochemical characteristic prediction.

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“…The values of n v ( e | G sw ) and m v ( e | G sw ) are analogous. Several topological indices (TI) for the strength‐weighted graphs were studied in References [20–24] and shown in Table 1. It is to be noted that TI ( G ) = TI ( G sw ) when w v = 1, s v = 0, and s e = 1.…”

Section: Graph Theoretical Conceptsmentioning

confidence: 99%

Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19

Liu

Arockiaraj²,

Arulperumjothi

et al. 2021

Int J of Quantum Chemistry

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The entire world is struggling to control the spread of coronavirus (COVID-19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID-19 patients and reported the efficacy of the drugs with the diverse inferences. Molecular topology has been developed in recent years as an influential approach for drug design and discovery in which molecules that are structurally related show similar pharmacological properties. It permits a purely mathematical description of the molecular structure so that in the development of identification of new drugs can be found through adequate topological indices. In this paper, we study the structural properties of the several antiviral drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, remdesivir, theaflavin, nafamostat, camostat, umifenovir and bevacizumab by considering the distance and bond measures of chemical compounds. Our quantitative values of the topological indices are extremely useful in the recent development of designing new drugs for COVID-19.

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Molecular topological characterization of three classes of polycyclic aromatic hydrocarbons

Cited by 36 publications

References 35 publications

Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance

Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance

Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial

Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID‐19

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