DFT study of the structure and IR spectrum of 2-isopropylphenyl 2-nitro-4-((<i>E</i>)-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl sulfide

Aryl sulfides play a crucial role in various biological processes, including anti-inflammatory and antitumor activities, owing to their unique chemical properties. In this context, high-level density functional theory (DFT) calculations have been conducted using a combination of various DFT functionals and the def2-TZVP basis set to investigate the molecular properties and infrared spectrum of one of the most promising molecules for therapeutic applications: 2-isopropylphenyl 2-nitro-4- ((<i>E</i>)-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl sulfide. This work offers new insights into the molecular properties of the studied species, encompassing geometrical characteristics (bond lengths and bond angles) and dipole moments. In addition, global reactivity descriptors (GRDs) were analyzed, including gap energy, hardness, electron affinity, electronegativity, and electrophilicity index. The study yielded the following parameters using the B3LYP functional: an electrophilicity index of 5.55 eV, E_HOMO = <i>−</i>6.28 eV, E_LUMO = <i>−</i>2.67 eV, an energy gap of 4.47 eV, and a dipole moment of 6.09 D. A DFT investigation was carried out to examine the adsorption of metallic cations (Mg²⁺, Ca²⁺, Mn²⁺) on the title molecule. The present findings not only provide an important opportunity to advance our understanding of the electronic structure of aryl sulfides but also pave the way for practical applications.