Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines

First-principles Car-Parrinello molecular dynamics, ab initio (MP2) and density functional schemes have been used to explore the tautomeric equilibrium in three tris(amino(R)methylidene)cyclohexane-1,3,5-triones (R = hydrogen, methyl or phenyl group). The dynamic nature of the cyclic hydrogen bondin...

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Detalles Bibliográficos
Autores principales: Martyniak, Agata, Panek, Jarosław, Jezierska-Mazzarello, Aneta, Filarowski, Aleksander
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Netherlands 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3474916/
https://www.ncbi.nlm.nih.gov/pubmed/22955961
http://dx.doi.org/10.1007/s10822-012-9597-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3474916/
https://www.ncbi.nlm.nih.gov/pubmed/22955961
http://dx.doi.org/10.1007/s10822-012-9597-3

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