| Autor: |
Lamssane, Houda, Haoudi, Amal, Kartah, Badr Eddine, Mazzah, Ahmed, Mague, Joel T., Hökelek, Tuncer, Rodi, Youssef Kandri, Sebbar, Nada Kheira |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Mar2024, Vol. 80 Issue 4, p423-429, 13p |
| Abstrakt: |
In the title molecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N--H⋯O and C--H⋯O hydrogen bonds form helical chains of molecules extending parallel to the c axis that are connected by C--H⋯π(ring) interactions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H⋯H (55.2%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (20.5%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78 ų 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 molecular structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. Moreover, the HOMO--LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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