2023•Physical Chemistry Chemical PhysicsOpen access

Exploring the influence of graphene on antiaromaticity of pentalene

Keerthy P. Sudhakaran, Alfy Benny, A. John, Mahesh Hariharan

Abstract

Theoretical investigations on the influence of graphene fragments on the antiaromaticity of pentalene are conducted by employing multiple aromaticity descriptors based on magnetic, geometric and electronic criteria. NICS as a sole descriptor for analysing the antiaromaticity of pentalene on graphene fragments has to be carefully considered while looking through the other aromaticity indicators.

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Key concepts: Pentalene, Antiaromaticity, Graphene, Nanotechnology, Chemical physics, Chemistry, Materials science, Organic chemistry