ArticleBiomimetics (Basel, Switzerland)2017
Noncovalent Interactions in the Catechol Dimer.
Article in Biomimetics (Basel, Switzerland), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface.Journal of molecular modeling · 2019Article
- Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study.Frontiers in chemistry · 2019Article
- Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory.Frontiers in chemistry · 2018Article
- Bioinspired Catechol-Based Systems: Chemistry and Applications.Biomimetics (Basel, Switzerland) · 2017Article
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Authors and funding
4 authors.
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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.
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