Exploring the influence of graphene on antiaromaticity of pentalene

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...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-10, Vol.25 (4), p.26986-2699
Main Authors: Sudhakaran, Keerthy P, Benny, Alfy, John, Athira T, Hariharan, Mahesh
Format: Article
Language:English
Subjects:
Aromaticity
Fragments
Graphene
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Summary: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. NICS values as a sole indicator of aromaticity have to be carefully considered for describing the influence of graphene fragments on the antiaromaticity of pentalene, while looking through the other aromatic indicators.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp02760k