3D energy framework of a benzophenone acidic dimer

Add time:09/06/2019    Source:sciencedirect.com

3-benzoyl-4-hydroxybenzoic acid (3) was synthesized, spectroscopically characterized and the crystal structure was determined using single crystal X-ray diffraction method. In addition, the thermal studies were carried out using thermogravimetric analysis (TGA). The dihedral angle between phenyl rings is 59.21(13)o and the intramolecular hydrogen bond O2—H2…O1 (S6 ring motif) is observed. The carboxylic inversion dimers linked by pairs of O4—H4…O3 hydrogen bonds generates R22(8) ring motif. The inter-contacts (2D Fingerprint plots) and enrichment ratio (E) are calculated using Hirshfeld surfaces computational method. The molecular packing was visualized in terms of dispersion, electrostatic and total energies using three-dimensional energy-framework analyses. The electrostatic energy term dominates in the crystal packing over the dispersion energy term. The thermal stability study of the 3 is measured to be 255 °C, which is due to the presence of acidic dimers.

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