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. - Université de Lille Accéder directement au contenu
Article Dans Une Revue Acta crystallographica Section E : Crystallographic communications [2015-...] Année : 2023

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.

A. El-Mrabet
  • Fonction : Auteur
A. Haoudi
  • Fonction : Auteur
S. Dalbouha
  • Fonction : Auteur
M. K. Skalli
  • Fonction : Auteur
T. Hökelek
  • Fonction : Auteur
Y. Kandri Rodi
  • Fonction : Auteur
N. K. Sebbar
  • Fonction : Auteur

Résumé

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 gap

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Cristallographie
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hal-04451945 , version 1 (12-02-2024)

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A. El-Mrabet, A. Haoudi, S. Dalbouha, M. K. Skalli, T. Hökelek, et al.. 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.. Acta crystallographica Section E : Crystallographic communications [2015-..], 2023, Acta crystallographica Section E : Crystallographic communications [2015-..], 79, pp.883-889. ⟨10.1107/S2056989023007557⟩. ⟨hal-04451945⟩
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