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<p>A chemical graph is a mathematical depiction of a chemical molecule utilizing graph theory. It abstracts molecules by representing atoms as vertices and chemical bonds as edges. Each atom can be distinctly identified by measuring distances to a limited collection of reference atoms known as the resolving set, the minimal cardinality of which is referred to as the metric dimension. This parameter can aid in differentiating isomers or examining molecular symmetry. Highly symmetric molecules typically exhibit reduced metric dimensions, as fewer vertices are required to distinctly define all positions, which is advantageous in cheminformatics. This parameter is investigated for cycloparaphenylene, pyrene-containing <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\pi\)</EquationSource> </InlineEquation>-extended carbon nanorings, cycloparaphenylene nanorings functionalised with graphenic hexabenzocoronene sidewalls, and polythiophene molecular structures.</p>

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Metric dimension of cycloparaphenylene and its derived molecular structures

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月19日

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  • S. Prabhu,
  • D. Sagaya Rani Jeba,
  • M. Arulperumjothi,
  • Paul Manuel

摘要

A chemical graph is a mathematical depiction of a chemical molecule utilizing graph theory. It abstracts molecules by representing atoms as vertices and chemical bonds as edges. Each atom can be distinctly identified by measuring distances to a limited collection of reference atoms known as the resolving set, the minimal cardinality of which is referred to as the metric dimension. This parameter can aid in differentiating isomers or examining molecular symmetry. Highly symmetric molecules typically exhibit reduced metric dimensions, as fewer vertices are required to distinctly define all positions, which is advantageous in cheminformatics. This parameter is investigated for cycloparaphenylene, pyrene-containing \(\pi\) -extended carbon nanorings, cycloparaphenylene nanorings functionalised with graphenic hexabenzocoronene sidewalls, and polythiophene molecular structures.