Complexes of fullerenes C78 and Sc3N@C78 with concave receptors

¹ Facultade de Ciencias (Dpto. de Química Física), Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia (Spain)
² CIQUS and Facultade de Química (Dpto. de Química Física), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Galicia (Spain)

Published: 03 November 2017 by MDPI in The 21st International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-21-04743

Abstract:

A computational study is carried out regarding the characteristics of a set of fullerene complexes formed by the fullerene C₇₈ and the endohedral fullerene Sc₃N@C₇₈ with a series of hosts of different nature, including corannulene, a zinc porphyrin and a chloro boron subphthalocyanine. The carbon cage is kept similar in these two fullerenes, so comparing the results obtained for their complexes will reveal the role of the endohedral cluster on modifying the characteristics of the fullerene and how it affects to the interaction.

Keywords: Intermolecular interactions; concave-convex interaction; π-π interaction; fullerenes; endohedral fullerenes

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