RESUMO
The title mol-ecule, C13H16N4O, adopts an angular conformation. In the crystal a layer structure is generated by N-Hâ¯O and N-Hâ¯N hydrogen bonds together with C-Hâ¯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (53.8%), Hâ¯C/Câ¯H (21.7%), Hâ¯N/Nâ¯H (13.6%), and Hâ¯O/Oâ¯H (10.8%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/ 6-311â G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 5.0452â eV.
RESUMO
In the title mol-ecule, C16H14N2O, the di-hydro-quinoxaline moiety is not planar as there is a dihedral angle of 4.51â (5)° between the constituent rings. In the crystal, C-Hâ¯O hydrogen bonds form helical chains about the crystallographic 21 screw axis in the b-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (51.7%), Hâ¯C/Câ¯H (26%) and Hâ¯O/Oâ¯H (8.5%) inter-actions. The optimized structure calculated using density functional theory (DFT) at the B3LYP/6-311â G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated HOMO-LUMO energy gap is 3.8918â eV.