Synthesis, structural characterization, theoretical studies and corrosion inhibition of a new pyrrole derivative:1-(1-benzyl-4-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

Crystal Structure, DFT Calculation, and Hirshfeld Surface Analysis of the 1-(Cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one

“…The MEP is associated with the electronic density and serves as a valuable descriptor for identifying regions pertinent to nucleophilic and electrophilic reactions. It also aids in understanding chemical reactivity and hydrogen bonding interactions [32]. The various electrostatic potential values are visually represented with distinct colors: green represents zero potential regions, red represents the most negative electrostatic potential surface, and blue represents the most positive electrostatic potential areas.…”

Natural Hydroxyapatite: Green Catalyst for the Synthesis of Pyrroles, Inhibitors of Corrosion

“…ese results prove that this Journal of Chemistry method is extendable to a variety of nitroalkane compounds. e structures of products 1e and 1h were successfully confirmed by single-crystal X-ray crystallographic analysis [25,31].…”

“…ey are adsorbed onto the metal surface and prevent metal dissolution in aggressive media [24]. Lately, we investigated the corrosion inhibition of S300 steel in 1 M HCl using a pyrrole derivative [25].…”

Synthesis, spectral characterization, crystal structure and computational investigation of 2-formyl-6-methoxy-3-carbethoxy quinoline as potential SARS-CoV inhibitor

“…Density functional theory (DFT) is one of the popular computational chemistry techniques to understand the molecular structure and its application, which is growing quickly. It is a successful and promising approach in theoretical estimations such as total energy of the system, atomic charge, electric and magnetic properties, vibrational frequencies, atomization energies, ionization energies, and reaction pathways [ [31] , [32] , [33] , [34] , [35] , [36] ].…”