Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions

Arockiaraj, Micheal; Prabhu, S.; Arulperumjothi, M.; Kavitha, S.; Balasubramanian, K.

doi:10.1007/s00214-021-02733-0

Cited by 21 publications

(16 citation statements)

References 74 publications

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“…In this section, we investigate three such cavity containing frameworks, namely, armchair, zigzag, and rectangular systems . They are constructed using kekulene as the base molecule via vertex degree-based topological index functions and their corresponding entropy measures.…”

Section: Results and Discussionmentioning

confidence: 99%

“…67 In this section, we investigate three such cavity containing frameworks, namely, armchair, zigzag, and rectangular systems. 39 They are constructed using kekulene as the base molecule via vertex degree-based topological index functions and their corresponding entropy measures. 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.…”

Section: Resultsmentioning

confidence: 99%

“…In an analogous way, it is natural to consider the bond additive degree-sum topological indices ξ s ( G ) and for instance, geometric-arithmetic index, atom-bond connectivity index, Randić index, sum-connectivity index, augmented Zagreb index, and so forth have been considered in the literature , with different notations and hence, our proposed notation ξ s ( G ) will serve in a more general form. For a comprehensive survey of various topological indices and their computations for prominent molecular graphs, see refs – , , , , – , and the references within.…”

Section: Methodsmentioning

confidence: 99%

“…Moreover, it has been recently shown that such combinatorial coloring problems can be applied to RNA codes, and so forth . Such topological and combinatorial tools facilitate the robust characterization of structural features of a large combinatorial library of molecules such as shapes, ring currents, conjugation, cyclicity, thermochemistry, spectroscopic patterns, molecular branchings, and so forth, for structure–activity relations. ,, …”

Section: Introductionmentioning

confidence: 99%

“…37 Such topological and combinatorial tools facilitate the robust characterization of structural features of a large combinatorial library of molecules such as shapes, ring currents, conjugation, cyclicity, thermochemistry, spectroscopic patterns, molecular branchings, and so forth, for structure−activity relations. 15,38,39 The entropy of a graph is an information-theoretic quantity and a distant derivative of thermodynamic entropy, which is yet another tool to characterize the information content of a molecule. The topic of graph entropy has received significant attention owing to its wide-spread applications.…”

Section: Introductionmentioning

confidence: 99%

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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: Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

Balasubramanian

2022

J of Physical Organic Chem

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We have utilized the density functional theory (DFT) in conjunction with graph‐theoretical techniques to compute the vibrational, electronic and topological properties of porous nanographenes starting with the building blocks of kekulene, septulene, extended kekulenes, and circumkekulene. Furthermore, graph theoretically based spectral polynomials and other topological properties including Kekulé counts, delocalization energies, and resonance energies are computed for such structures and larger tessellations of kekulenes which are precursors to nanographene belts with multiple pores. The success of the DFT methods is demonstrated with the computed vibrational modes and infrared and Raman spectra of several of these structures. The computed spectral polynomials and the spectra reveal the underlying patterns of the energy levels and structural features and hence suggest the possibility of integration of graph theory with quantum chemical techniques for the computations of properties of large porous graphenes including the possibility of the Pariser–Parr–Pople (PPP) method with parameters extracted from machine learning of the DFT computations on a combinatorial library of precursors. Finally, the computations reveal that the porous structures can be tailored for sequestration of various ions including heavy metal ions for environmental remediation.

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Molecular structural characterization of superphenalene and supertriphenylene

Radhakrishnan

Prabhu²,

Arockiaraj³

et al. 2021

Int J of Quantum Chemistry

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Innovative discovery in bottom-line research and industrial utilization of graphene material has made its mass and low-cost creation an essential advance. This oneatom thick luminous of carbon accumulates a set of different physico-chemical properties, going from its extraordinary mechanical conduct to its uncommon electrical and warm conductivities, which are making graphene a genuine choice to trade numerous customary materials for different applications. Hexabenzocoronene (HBC) is one of the model frameworks for graphene. Because of extremely solid π À π stacking cooperations prompting a columnar plan inside the HBC crystal the subsequent material is as insoluble as graphene. In this paper, we derive the explicit analytic expressions of distance and degree-based topological indices of super-polycyclic aromatic compounds with HBC as a base molecule, such as superphenalene and supertriphenylene.

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Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions

Cited by 21 publications

References 74 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

Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes

Molecular structural characterization of superphenalene and supertriphenylene

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