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Published on: March 4, 2021
Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs. nanographene nanotubes
Anton J Stasyuk1, Olga A Stasyuk1, Miquel Solà1
1Institute of Computational Chemistry and Catalysis and Department of Chemistry, University of Girona C/ M. Aurèlia Capmany, 69, 17003 Girona, Spain. antony.stasuk@gmail.com miquel.sola@udg.edu alexander.voityuk@icrea.cat.
Abstract:
In this work, we computationally study the photoinduced electron transfer in fullerene inclusion complexes of two phenine nanotubes pre-pNT⊃C70 and pNT⊃C70 and their nanographene analog [4]CHBC⊃C70. Charge separation is shown to efficiently occur in [4]CHBC⊃C70. In contrast, the electron transfer process between the host and guest units in the pre-pNT⊃C70 and pNT⊃C70 complexes is blocked by the structural changes incorporated in the nanographene framework.

