Titre :

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.

Auteur(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]

Titre de la revue :

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

Nom court de la revue :

Acta Crystallogr E Crystallogr Commun

Numéro :

79

Pagination :

883-889

Date de publication :

2023-10-11

ISSN :

2056-9890

Discipline(s) HAL :

Chimie/Cristallographie

Résumé en anglais : [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 ...
Lire la suite >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 gapLire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(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

Date de dépôt :

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