Title :

Crystal structure, Hirshfeld surface analysis, inter-action energy and energy framework calculations, as well as density functional theory (DFT) com-putation, of methyl 2-oxo-1-(prop-2-yn-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.

Author(s) :

El-Mrabet, A. [Auteur]
Haoudi, A. [Auteur]
Dalbouha, S. [Auteur]
Skalli, M. K. [Auteur]
Hökelek, T. [Auteur]
Capet, Frederic [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Kandri Rodi, Y. [Auteur]
Mazzah, Ahmed [Auteur]
Miniaturisation pour la Synthèse, l’Analyse et la Protéomique - UAR 3290 [MSAP]
Sebbar, N. K. [Auteur]

Journal title :

Acta crystallographica Section E : Crystallographic communications [2015-...]

Abbreviated title :

Acta Crystallogr E Crystallogr Commun

Volume number :

79

Pages :

883-889

Publication date :

2023-10-11

ISSN :

2056-9890

HAL domain(s) :

Chimie/Cristallographie

English abstract : [en]

In the title molecule, C14H11NO3, the dihydroquinoline core deviates slightly from planarity, indicated by the dihedral angle of 1.07 (3)� between the two sixmembered rings. In the crystal, layers of molecules almost ...
Show more >In the title molecule, C14H11NO3, the dihydroquinoline core deviates slightly from planarity, indicated by the dihedral angle of 1.07 (3)� between the two sixmembered rings. In the crystal, layers of molecules almost parallel to the bc plane are formed by C—H� � �O hydrogen bonds. These are joined by �–� stacking interactions. A Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H� � �H (36.0%), H� � �C/ C� � �H (28.9%) and H� � �O/O� � �H (23.5%) interactions. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the dispersion energy contribution. Moreover, the molecular structure optimized by density functional theory (DFT) at the B3LYP/6-311G(d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gapShow less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
Centrale Lille
ENSCL
Univ. Artois

Collections :

• Miniaturisation pour la Synthèse, l'Analyse et la Protéomique (MSAP) - USR 3290
• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Submission date :

2024-01-20T00:26:14Z
2024-02-12T07:50:27Z