Potential application of kekulene nanoring in the Li-ion batteries: DFT studies

Ji, Li; Yan, Suying; Wu, Wenxiang; Li, Lingxu; Li, Hongda; Soleymani, Hashem

doi:10.1016/j.comptc.2020.112796

Cited by 13 publications

(2 citation statements)

References 35 publications

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“…It was then suggested that this structure’s transition order from ferromagnetic (FM) to paramagnetic (PM) is a second-order process, making it an eligible candidate for magnetic refrigeration [ 27 ]. In addition, the compound’s unique mix of qualities including strong Li mobility, high cell voltage, and extremely high storage capacity enables it to be a practical material for anodes for lithium-ion batteries [ 28 ]. This unique structure’s theoretical characterization will, therefore, be important for further research into its intriguing characteristics and potential uses.…”

Section: Introductionmentioning

confidence: 99%

Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations

Prabhu,

Arulperumjothi,

Ghani

et al. 2023

Molecules

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Cycloarene molecules are benzene-ring-based polycyclic aromatic hydrocarbons that have been fused in a circular manner and are surrounded by carbon–hydrogen bonds that point inward. Due to their magnetic, geometric, and electronic characteristics and superaromaticity, these polycyclic aromatics have received attention in a number of studies. The kekulene molecule is a cyclically organized benzene ring in the shape of a doughnut and is the very first example of such a conjugated macrocyclic compound. Due to its structural characteristics and molecular characterizations, it serves as a great model for theoretical research involving the investigation of π electron conjugation circuits. Therefore, in order to unravel their novel electrical and molecular characteristics and foresee potential applications, the characterization of such components is crucial. In our current research, we describe two unique series of enormous polycyclic molecules made from the extensively studied base kekulene molecule, utilizing the essential graph-theoretical tools to identify their structural characterization via topological quantities. Rectangular kekulene Type-I and rectangular kekulene Type-II structures were obtained from base kekulene molecules arranged in a rectangular fashion. We also employ two subcases for each Type and, for all of these, we derived ten topological indices. We can investigate the physiochemical characteristics of rectangular kekulenes using these topological indices.

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Section: Introductionmentioning

confidence: 99%

Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations

Prabhu,

Arulperumjothi,

Ghani

et al. 2023

Molecules

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show abstract

“…It has since been suggested as a contender for magnetic refrigeration [3]. It has also been presented as a suitable anode material for lithium-ion batteries due to its peculiar characteristics [28]. Consequently, a theoretical analysis of its new structure can reveal more information about its characteristics.…”

Section: Introductionmentioning

confidence: 99%

On Molecular Topological Characterization of Triangular and Rhombus Shaped Kekulene Tessellations

Arulperumjothi¹,

Prabhu²,

Liu

et al. 2022

Preprint

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Cycloarenes are a particular category of polycyclic aromatic hydrocarbons that have intrigued the experimental world for decades owing to the distinctiveness of their atomic and electrical configurations. They are suitable venues for investigating fundamental problems of aromaticity, particularly those involving the π-electron distribution in complex aromatic structures. Cycloarenes have recently attracted much attention due to their distribution as analogs for graphene pores. Kekulene is the member of this family that has been studied the most. For decades, its electrical structure has been a source of contention. It’s a doughnut-shaped chemical structure of circularly stacked benzene rings with interesting structural characteristics that lend themselves to experimental investigations like π-electron conjugation circuits. To predict their properties, topological characterization of such structures is required. This paper discusses two new series of big polycyclic compounds made by tessellating many kekulene doughnuts to make a hypothetical molecular belt with multiple cavities

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

Arockiaraj¹,

Prabhu

Arulperumjothi

et al. 2021

Theor Chem Acc

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Potential application of kekulene nanoring in the Li-ion batteries: DFT studies

Cited by 13 publications

References 35 publications

Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations

Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations

On Molecular Topological Characterization of Triangular and Rhombus Shaped Kekulene Tessellations

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

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