caa a22 4500 605511942 CHVBK 20210128100653.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2587-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2587-3 Jezierska Aneta Faculty of Chemistry, University of Wrocław, ul. F. Joliot-Curie 14, 50-383, Wrocław, Poland aut N-H⋯O versus O-H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide [Elektronische Daten] [Aneta Jezierska] 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 molecular dynamics. Computations were performed in vacuo and in solid state; for both phases additional simulations with Grimme's dispersion correction were carried out. The approaches used were able to reproduce correctly the structural aspects of the studied compound and shed more light on the hydrogen bonding with special focus on bridge proton mobility. Proton transfer phenomena were found not to occur in the investigated compound, and the bridge proton was localized to the donor site. This observation is in agreement with the classical theory of the acidity of donor-acceptor sites. The presence of hydrogen bonding was confirmed using atoms-in-molecules theory. The computational results were compared with available experimental data. The Author(s), 2015 N-oxide nationallicence Intramolecular hydrogen bond nationallicence Density functional theory nationallicence Atoms in molecules nationallicence Car-Parrinello molecular dynamics nationallicence Gas and crystalline phase nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-10 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2587-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2587-3 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Jezierska Aneta Faculty of Chemistry, University of Wrocław, ul. F. Joliot-Curie 14, 50-383, Wrocław, Poland aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-10 1610-2940 21:3<1 2015 21 894