Abstract
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 are studied using Hirshfeld calculations. The H horizontal ellipsis Cl and O horizontal ellipsis H contacts are the most significant, showing corresponding interaction distances of 2.731 & ANGS; (Cl2 horizontal ellipsis H10) and 1.681 & ANGS; (H1 horizontal ellipsis O1), 2.328 & ANGS; (O1 horizontal ellipsis H13), 2.510 & ANGS; (O1 horizontal ellipsis H12) based on Hirshfeld calculations. DFT calculations are carried out to study the electronic behavior, as well as the H-1- and C-13-NMR spectra of the synthesized compound. The computed NMR chemical shifts show excellent correlation with the experimental data (R-2 = 0.9884-0.9705).