Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, inter-action energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)eth-yl]-5,5-di-phenyl-imidazolidine-2,4-dione.
Acta Crystallogr E Crystallogr Commun
; 80(Pt 4): 423-429, 2024 Mar 01.
Article
em En
| MEDLINE
| ID: mdl-38584744
ABSTRACT
In the title mol-ecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N-Hâ¯O and C-Hâ¯O hydrogen bonds form helical chains of mol-ecules extending parallel to the c axis that are connected by C-Hâ¯π(ring) inter-actions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from Hâ¯H (55.2%), Hâ¯C/Câ¯H (22.6%) and Hâ¯O/Oâ¯H (20.5%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78â
Å3 and 12.71%, respectively. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the nearly equal electrostatic and dispersion energy contributions. The DFT-optimized mol-ecular structure at the B3LYP/6-311â
G(d,p) level is compared with the experimentally determined mol-ecular structure in the solid state. Moreover, the HOMO-LUMO behaviour was elucidated to determine the energy gap.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article