Synthesis, Single Crystal X-ray, Hirshfeld and DFT Studies of 1,8-Dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carboxylic Acid

In this paper, synthesis, single-crystal X-ray structure, Hirshfeld and DFT studies of 1,8-dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carboxylic acid are discussed. Different intermolecular contacts affecting the crystal stability studied using calculations. The H…Cl O…H most significant, showing corresponding interaction distances 2.731 Å (Cl2…H10) 1.681Å (H1…O1), 2.328 (O1…H13), 2.510 (O1…H12) based on calculations carried out to study electronic behavior, as well 1H- 13C-NMR spectra synthesized compound. computed NMR chemical shifts show excellent correlation with experimental data (R2 = 0.9884–0.9705).