Issue 7, 2011
From the journal:

New Journal of Chemistry

DFT study of the interaction free energy of π–π complexes of fullerenes with buckybowls and viologen dimers†

Girolamo Casella‡a  and  Giacomo Saielli*b  

* Corresponding authors

a Dipartimento di Scienze Chimiche dell'Università di Padova, via Marzolo, 1-35131 Padova, Italy

b Istituto per la Tecnologia delle Membrane del CNR, Unità di Padova, via Marzolo, 1-35131 Padova, Italy
E-mail: giacomo.saielli@unipd.it
Fax: +39 049 8275239
Tel: +39 049 8275279

Abstract

We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronene derivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06 family, accounting for π–π interactions to a good level of approximation, have been used to calculate the interaction free energies. For the former complexes, the good agreement between the calculated results and the experimental data confirms the reliability of the protocol used. On these grounds, we then checked the stability of a series of complexes of C60 with some viologen dimers, 1BPnBP1 (n = 6–9), where two N-methylated bipyridinium units are linked by an alkyl chain of variable length, acting as molecular tweezers. Both forms of the viologen cores, that is the cation (each core doubly charged) and the reduced neutral form, were considered. For a suitable chain length a free energy gain upon complexation is predicted for the neutral form while the complexation of C60 by the cationic form is disfavoured mainly for entropic reasons.

Graphical abstract: DFT study of the interaction free energy of π–π complexes of fullerenes with buckybowls and viologen dimers

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Article information

DOI
https://doi.org/10.1039/C1NJ20117D
Article type
Paper
Submitted
14 Feb 2011
Accepted
28 Mar 2011
First published
20 Apr 2011

New J. Chem., 2011,35, 1453-1459

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DFT study of the interaction free energy of π–π complexes of fullerenes with buckybowls and viologen dimers

G. Casella and G. Saielli, New J. Chem., 2011, 35, 1453 DOI: 10.1039/C1NJ20117D

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