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Organics, Volume 3, Issue 4

2022 December - 11 articles

Cover Story: In addition to their iconic structure, fullerenes display very interesting chemistry. They readily undergo Diels-Alder (DA) reactions with dienes, allowing for facile functionalization. We analyze the impact of isomerism, aromaticity and solvation on the energies of the DA reaction between fullerenes (C₆₀, C₇₀ and IC₆₀MA) and anthracene. The identity of the fullerene has negligible effect on the energy of reaction. Yet, while C₇₀ shows high regioselectivity towards the edge of the molecule, several isomers of the IC₆₀MA-athracene adduct have similar stability. Solvation and thermal energy have small impact on regioselectivity, but both factors reduce the exothermicity of the DA reaction. HOMA analysis indicate an increased aromaticity in the fullerene hexagons adjacent to the addend and DFT calculations highlight the importance of dispersive interactions at the surface of the fullerene. View this paper

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Organics - ISSN 2673-401X

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