Ben Messaouda, M.; Mahjoub, A.; Mogren Al-Mogren, M.; Abderrabba, M.; Hochlaf, M. published the artcile< Substituent effects on vibrational and electronic excitation spectra of pyridone tautomers and ions: The case of the cyano group>, Electric Literature of 89324-17-4, the main research area is substituent effect vibrational electronic excitation spectra cyano substituted pyridone.
In this theor. work, we computed the equilibrium geometries and a set of rotational and vibrational spectroscopic parameters for cyano substituted 2-pyridones neutral or cationic and their tautomers (cyano 2-hydroxypyridines). We examined also the effect of tautomerism equilibrium on those systems. In our anal., we mostly focused on the perturbations induced by the CN group on the electronic structure and on the spectroscopy of 2-pyridone/2-hydroxypyridine block. Moreover, we investigated the pattern of their low lying electronic states at both the PBE0/aug-cc-pVDZ D. Functional Theory (DFT) and the CASSCF/aug-cc-pVTZ levels of theory. Vertical excitation spectra and both adiabatic and vertical ionization energies were performed.
Journal of Molecular Structure published new progress about Adiabatic ionization potential. 89324-17-4 belongs to class nitriles-buliding-blocks, and the molecular formula is C6H4N2O, Electric Literature of 89324-17-4.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts