In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Molecular reorganization of selected quinoline derivatives in the ground and excited states-Investigations via static DFT, published in 2015-07-21, which mentions a compound: 1127-45-3, mainly applied to quantum chem ESIPT quinoline derivatives intramol hydrogen bond, Electric Literature of C9H7NO2.
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.
This literature about this compound(1127-45-3)Electric Literature of C9H7NO2has given us a lot of inspiration, and I hope that the research on this compound(8-Hydroxyquinoline 1-oxide) can be further advanced. Maybe we can get more compounds in a similar way.
Reference:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider