Heteroaromatic π-Stacking Energy Landscapes

[Image: see text] In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion cont...

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Autors principals: Huber, Roland G., Margreiter, Michael A., Fuchs, Julian E., von Grafenstein, Susanne, Tautermann, Christofer S., Liedl, Klaus R., Fox, Thomas
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2014
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4037317/
https://ncbi.nlm.nih.gov/pubmed/24773380
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci500183u
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