Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenyl-quinoxalin-2-one.
Acta Crystallogr E Crystallogr Commun
; 77(Pt 10): 1037-1042, 2021 Oct 01.
Article
em En
| MEDLINE
| ID: mdl-34667634
ABSTRACT
In the title mol-ecule, C23H28N2O, the phenyl ring is inclined to the quinoxaline ring system at a dihedral angle of 20.40â
(9)°. In the crystal, C-Hâ¯O inter-actions between neighbouring mol-ecules form chains along the a-axis direction. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (70.6%), Hâ¯C/Câ¯H (15.5%) and Hâ¯O/Oâ¯H (4.6%) inter-actions. The optimized structure calculated using density functional theory at the B3LYP/6-311â
G(d,p) level is compared with the experimentally determined structure in the solid state. The calculated highest occupied mol-ecular orbital (HOMO) and lowest unoccupied mol-ecular orbital (LUMO) energy gap is 3.8904â
eV. Part of the n-nonyl chain attached to one of the nitro-gen atoms of the quinoxaline ring system shows disorder and was refined with a double conformation with occupancies of 0.604â
(11) and 0.396â
(11).
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Acta Crystallogr E Crystallogr Commun
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Marrocos