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Updated: Sep 16, 2025
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Crystal structure and Hirshfeld surface analyses, inter-action energy calculations and energy frameworks of methyl
Ayoub El-Mrabet1, Amal Haoudi1, Frederic Capet2
1Laboratory of Applied Organic Chemistry, Sidi Mohamed Ben Abdellah University, Faculty Of Science And Technology, Road Immouzer, BP 2202 Fez, Morocco.
Abstract:
The title compound, C19H14N2O3, features competition and inter-play of a range of weak inter-actions, which actualize under the absence of conventional hydrogen-bond donors. Two kinds of stacking inter-actions, namely slipped anti-parallel inter-actions of cyano-phenyl groups as well as quinoline and carb-oxy groups, are primarily important. In combination with relatively short tetrel OCH3⋯N≡C bonds [C⋯N = 3.146 (3) Å] they are responsible for the generation of the layers, while the inter-layer bonding occurs via C-H⋯O and C-H⋯N weak hydrogen bonds. These findings are consistent with the results of Hirshfeld surface analysis and calculated inter-action energies. Contributions of the C⋯C, C⋯N/N⋯C and C⋯O/O⋯C contacts originating in the stacking inter-actions account for 17.0% to the surface area. The largest inter-actions energies are associated with the two kinds of stacks (-45.8 and -24.3 kJ mol-1) and they are superior to the energies of weak hydrogen bond and tetrel inter-actions (-12.4 to -22.4 kJ mol-1). Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the consolidation is dominated via the dispersion energy contributions.
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