Application In Synthesis of 8-Hydroxyquinoline 1-oxide. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 8-Hydroxyquinoline 1-oxide, is researched, Molecular C9H7NO2, CAS is 1127-45-3, about Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study.
Car-Parrinello mol. dynamics simulations were carried out for 8-hydroxyquinoline N-oxide (1) and 2-carboxyquinoline N-oxide (2) in vacuo and in the solid state. The first-principle approach was employed to intramol. hydrogen bond features present in the studied quinoline N-oxides. Grimme’s dispersion correction was employed throughout the study. Special attention was devoted to the solid-state computations knowing that in the mol. crystals, strong and weak interactions are responsible for spatial organization and mol. properties of mols. On the basis of Car-Parrinello mol. dynamics, it was possible to reproduce the hydrogen bond dynamics as well as to investigate the vibrational features on the basis of Fourier transform of the at. velocity autocorrelation function. The free energy surfaces for proton motion were reproduced by unconstrained CPMD runs as well as by metadynamics. Larger flexibility of the bridge proton in 2 was noticed. The computations are verified by exptl. X-ray and IR data available.
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Reference:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider