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Updated: May 23, 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, DFT and mol-ecular docking studies of
M Harish Kumar1, M Vinduvahini2, H T Srinivasa3
1Department of Physics Yuvaraja's College University of Mysore,Mysore 570005 Karnataka India.
Abstract:
In the title compound, C20H16O3, intra-molecular C- H⋯O hydrogen bonds are observed. The dihedral angles between the aromatic benzoic acid ring and the two adjacent aromatic rings are 26.09 (4) and 69.93 (8)°, while the dihedral angle between the aromatic rings connected by the C-O-C-C [torsion angle = -175.9 (2)°] link is 89.11 (3)°. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R 2 2(8) ring motifs. These dimers are further linked by C-H⋯π inter-actions, forming mol-ecular sheets along (010). The mol-ecular structure was optimized by density functional theory (DFT) at the B3LYP/6-311+ G(d,p) level and the bond lengths, angles and torsion angles were compared with experimental values obtained by X-ray diffraction. The HOMO and LUMO were calculated, the energy gap between them being 4.3337 eV. Further, the inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis and fingerprint plots and energy frameworks were generated. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (39.7%), H⋯C (39.0%) and H⋯O (18.0%) inter-actions. The energy framework calculations reveal that the dispersion energy (E dis= 201.0 kJ mol-1) dominates the other energies. Mol-ecular docking studies were carried out for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant, was used as a receptor giving a binding affinity of -7.6 kcal mol-1.
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