Investigation of the Molecular Structure and DFT Insights into (4-(4-Nitrophenyl)-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(p-tolylmethanone)

Abstract

Carboxylate molecules have been distinguished as the potential compound in the largely emergent chemical world of heterocyclic compounds shows likely pharmacological characteristics. The knowledge of a mixture of synthetic pathways and the different physicochemical parameters of such compounds describe the especial interest of medicinal chemists to produce combinatorial collection and carry out in-depth efforts in the search of lead molecules. Among the various group of compounds studied, carboxylate moieties stand out to be unique in features due to their biological, pharmacological and medicinal properties. Synthesis, crystal structure, conformation and density functional theory of (4-(4-Nitrophenyl)-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(p-tolylmethanone) derivative have been investigated in detail. Carboxylate moiety is in planar conformation, C-H…O type of hydrogen bonds and van der Waals forces. Density functional theory was utilised to investigate the carboxylate derivative. Similar to co-crystal ligands, carboxylate compounds exhibited potent interactions with the target protein. The supramolecular properties were measured and validated using Hirshfeld surface studies.