Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 1127-45-3, is researched, Molecular C9H7NO2, about Hydrogen bonds in quinoline N-oxide derivatives: first-principle molecular dynamics and metadynamics ground state study, the main research direction is hydrogen bonds quinoline oxide derivatives free energy surface; free energy surface proton motion reproduced unconstrained CPMD.Computed Properties of C9H7NO2.
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