The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 8-Hydroxyquinoline 1-oxide(SMILESS: OC1=CC=CC2=CC=C[N+]([O-])=C12,cas:1127-45-3) is researched.Formula: C9H7NO2. The article 《DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline N-oxide》 in relation to this compound, is published in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy. Let’s take a look at the latest research on this compound (cas:1127-45-3).
The geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline N-oxide (8-HQNO) and its deuterated derivative (8-DQNO) were obtained by the d. functional theory (DFT) with the BLYP and B3LYP functionals and 6-31G(d,p) basis set. The optimized bond lengths and bond angles are in good agreement with the X-ray data. The IR and INS spectra of 8-HQNO and 8-DQNO computed at the DFT level reproduce the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments.
In addition to the literature in the link below, there is a lot of literature about this compound(8-Hydroxyquinoline 1-oxide)SDS of cas: 1127-45-3, illustrating the importance and wide applicability of this compound(1127-45-3).
Reference:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider