Biomimetics 2017, 2(3), 18; doi:10.3390/biomimetics2030018
Noncovalent Interactions in the Catechol Dimer
1
Scuola Normale Superiore di Pisa, Piazza dei Cavalieri, I-56126 Pisa, Italy
2
Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy
3
Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), Area della Ricerca, Via G. Moruzzi 1, I-56124 Pisa, Italy
*
Author to whom correspondence should be addressed.
Academic Editors: Marco d’Ischia and Daniel Ruiz-Molina
Received: 21 June 2017 / Revised: 4 September 2017 / Accepted: 5 September 2017 / Published: 13 September 2017
(This article belongs to the Special Issue Bioinspired Catechol-based Systems: Chemistry and Applications)
Abstract
Noncovalent interactions play a significant role in a wide variety of biological processes and bio-inspired species. It is, therefore, important to have at hand suitable computational methods for their investigation. In this paper, we report on the contribution of dispersion and hydrogen bonds in both stacked and T-shaped catechol dimers, with the aim of delineating the respective role of these classes of interactions in determining the most stable structure. By using second-order Møller–Plesset (MP2) calculations with a small basis set, specifically optimized for these species, we have explored a number of significant sections of the interaction potential energy surface and found the most stable structures for the dimer, in good agreement with the highly accurate, but computationally more expensive coupled cluster single and double excitation and the perturbative triples (CCSD(T))/CBS) method. View Full-TextKeywords:
noncovalent interactions; catechol; aromatic dimers; computation; electronic correlation; dispersion
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Barone, V.; Cacelli, I.; Ferretti, A.; Prampolini, G. Noncovalent Interactions in the Catechol Dimer. Biomimetics 2017, 2, 18.
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