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Updated: Aug 29, 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, Hirshfeld surface analysis and DFT calculations of
Akmaljon Tojiboev1,2, Burkhon Elmuradov3, Nuritdin Kattaev2
1University of Geological Sciences, Olimlar street, 64, Mirzo Ulugbek district, Tashkent, Uzbekistan.
Abstract:
The mol-ecular structure of the title compound, C11H9BrN2O, is almost planar. The benzene and pyrimidine rings are essentially coplanar, with r.m.s. deviations of 0.0130 Å, and the largest displacement is for the flap atom of the di-hydro-pyrrole moiety [0.154 (7) Å]. Hirshfeld surface analyses revealed that the crystal packing is dominated by H⋯H, Br⋯H/H⋯Br and O⋯H/H⋯O inter-actions, and Br⋯Br inter-actions in the crystal structure are also observed. Theoretical calculations using density functional theory (DFT) with the B3LYP functional basis set gave numerical parameters for the frontier molecular orbitals.
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