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 Crystallogr E Crystallogr Commun
; 79(Pt 10): 883-889, 2023 Oct 01.
Article
em En
| MEDLINE
| ID: mdl-37817963
ABSTRACT
In the title mol-ecule, C14H11NO3, the di-hydro-quinoline core deviates slightly from planarity, indicated by the dihedral angle of 1.07â
(3)° between the two six-membered rings. In the crystal, layers of mol-ecules almost parallel to the bc plane are formed by C-Hâ¯O hydro-gen bonds. These are joined by π-π stacking inter-actions. A Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from Hâ¯H (36.0%), Hâ¯C/Câ¯H (28.9%) and Hâ¯O/Oâ¯H (23.5%) inter-actions. The evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the dispersion energy contribution. Moreover, the mol-ecular structure optimized by density functional theory (DFT) at the B3LYP/6-311G(d,p) level is com-pared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.
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MEDLINE
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En
Ano de publicação:
2023
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Article