Experimental Spectroscopic, Quantum Computational, Hirshfeld Surface, Molecular Docking, and Electronic Excitation Studies on an Antibiotic Agent: SDZ

Abstract

In this report sulfadiazine (SDZ) has been experimentally and quantum chemically investigated. Computational analysis was carried out theoretically using the density functional theory (DFT) approach/B3LYP and 6-311++G(d,p) level to obtain optimized geometrical structure and vibrational modes analysis and other various calculations. A detailed description of the intermolecular interactions of the crystal surface were carried out by means of Hirshfeld surface analysis and fingerprint plots. Exploration of electron excitation from occupied to unoccupied orbitals in a single electron pair occurs, with dimethyl sulfoxide (DMSO) and MeOH as solvents and electron density distribution (EDD) and hole density distribution (HDD) maps were drawn in an excited state. The molecule reactivity region MEP, molecular stability, natural bond orbital (NBO), HOMO–LUMO, dipole moment (μ), polarizability (α), and hyperpolarizability (β) nonlinear optical (NLO), have all been taken into account. NBO analysis was carried out and the hybridization of atoms that form bonds was evaluated. The charge transfer of the title molecule has been examined by TD-DFT method The UV–Vis spectrum was obtained by employing the TDDFT/PCM method and compared with experimental spectra. Calculated HOMO→LUMO energy gap and charge transfer in the molecule was investigated. Chemical descriptors indicate the reactivity of the molecule as a whole, and Fukui function calculations were used to examine the reactive locations of the compound. The electrophilicity index was calculated and the bio-activity of the molecule was studied. However, biological research like drug-likeness and molecular docking are also done on the molecule.