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 Molecular reorganization of selected quinoline derivatives in the ground and excited states-Investigations via static DFT, the main research direction is quantum chem ESIPT quinoline derivatives intramol hydrogen bond.HPLC of Formula: 1127-45-3.
Quinoline derivatives undergo internal reorganizations via the observed excited-state-induced intramol. proton transfer (ESIPT). Here, we report on computations for selected 12 quinoline derivatives possessing three kinds of intramol. hydrogen bonds. D. functional theory was employed for the current investigations. The metric and electronic structure simulations were performed for the ground state and first excited singlet and triplet states. The computed potential energy profiles do not show a spontaneous proton transfer in the ground state, whereas excited states exhibit this phenomenon. Atoms in Mols. (AIM) theory was applied to study the nature of hydrogen bonding, whereas Harmonic Oscillator Model of aromaticity index (HOMA) provided data of aromaticity evolution as a derivative of the bridge proton position. The AIM-based topol. anal. confirmed the presence of the intramol. hydrogen bonding. In addition, using the theory, we were able to provide a quant. illustration of bonding transformation: from covalent to the hydrogen. On the basis of HOMA anal., we showed that the aromaticity of both rings is dependent on the location of the bridge proton. Further, the computed results were compared with exptl. data available. Finally, ESIPT occurrence was compared for the three investigated kinds of hydrogen bridges, and competition between two bridges in one mol. was studied. (c) 2015 American Institute of Physics.
In some applications, this compound(1127-45-3)HPLC of Formula: 1127-45-3 is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.
Reference:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider