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N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide

N-oxide-type compounds are the object of current research interest due to the presence of resonance-assisted N–H⋯O hydrogen bonds. Here, the metric and spectroscopic parameters of N-methyl-quinoline-2-carboxamide 1-oxide were computed on the basis of density functional theory and Car-Parrinello mole...

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Detalles Bibliográficos
Autor principal: Jezierska, Aneta
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4333232/
https://www.ncbi.nlm.nih.gov/pubmed/25690363
http://dx.doi.org/10.1007/s00894-015-2587-3