Article ID Journal Published Year Pages File Type
1402390 Journal of Molecular Structure 2014 7 Pages PDF
Abstract

•We computed the spectroscopic parameters for cyano substituted 2-pyridones.•We examined the effect of tautomerism equilibrium on those systems.•We showed that the cyano group strongly disturbs the molecular orbitals.

In this theoretical 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 analysis, 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 Density Functional Theory (DFT) and the CASSCF/aug-cc-pVTZ levels of theory. Vertical excitation spectra and both adiabatic and vertical ionization energies were performed.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
Authors
, , , , ,