Molecular structural characterization of superphenalene and supertriphenylene. Issue 2 (10th November 2021)

• Record Type: Journal Article
• Authors: Radhakrishnan, M.; Prabhu, Savari; Arockiaraj, Micheal; Arulperumjothi, M.
• Is Part Of: International journal of quantum chemistry. Volume 122:Issue 2(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-11-10
• Subjects: distance -- hexabenzocoronene -- molecular graph -- superphenalene -- supertriphenylene -- topological indices; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26818
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: Innovative discovery in bottom‐line research and industrial utilization of graphene material has made its mass and low‐cost creation an essential advance. This one‐atom 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 − 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. Abstract : The key results of the paper embrace distance‐based and degree‐based molecular descriptors of two classes of very large and planar polycyclic aromatic hydrocarbons such as superphenalene and supertriphenylene by graph‐theoretical computational techniques.