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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2015
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| 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 |