Green Approach Towards Corrosion Inhibition of Mild Steel During Acid Pickling Using Chlorpheniramine: Experimental and DFT Study

Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

“…NBO analysis provides information via both filled and vacant orbitals, thus aiding the exploration of intra‐ and intermolecular interactions. NBO simulation based on Weinhold et al, [66] it is an important approach that reveals information on the electron distribution within molecular bonds between atomic specie [67] . NBO also gives information for the necessary understanding on the occupancy level, nature of interactions and orbital type present in the vacant space between the lone pair (filled Lewis type) to adjacent vacant or deficient orbitals (non‐Lewis type).…”

Synthesis, Vibrational Analysis, Electronic Structure Property Investigation and Molecular Simulation of Sulphonamide‐Based Carboxamides against Plasmodium Species

“…This concept is important and facilitates the understanding of the property of materials consisting of conduction band and surface valence which is paramount for explanation of the structural activities of compounds [40–41] . Due to the orbital contribution between the fragments in the studied compounds, partial DOS, TDOS and OPDOS curve was computationally generated to intuitively explain the bonding patterns of the studied carboxamides [42] . It is a useful concept in solid state physics and most importantly employed in explaining the number of permissible states available for occupation by electrons at any given energy.…”

“…[40][41] Due to the orbital contribution between the fragments in the studied compounds, partial DOS, TDOS and OPDOS curve was computationally generated to intuitively explain the bonding patterns of the studied carboxamides. [42] It is a useful concept in solid state physics and most importantly employed in explaining the number of permissible states available for occupation by electrons at any given energy. The application of DOS is interestingly more important in chemistry because it describes the proportion of the orbital (a state) available for occupation as electrons transit from one energy state to another.…”

Electrochemical evaluation of the anti-corrosion potential of selected amino acids on magnesium in aqueous sodium chloride solutions

“…EIS is a non-destructive and sensitive alternating current (AC) electrochemical technique used to provide more information on the nature of films formed on corroding sample surfaces. The EIS data were acquired within a frequency range of 10 5 to 10 −2 Hz using a sinusoidal signal of 10 mVrms at 10 points per decade (Nwokolo et al , 2022; Ikeuba et al , 2022a). The Gamry R600+ potentiostat/galvanostat/zero resistance ammeter (ZRA) which is coupled to a computer system was used to for the EIS measurements.…”

“…Most efficient commercially available corrosion inhibitors are chromate-based, which raises huge toxicity concerns. This calls for an immediate need to develop corrosion inhibitors that are sustainable, non-toxic corrosion inhibitors with excellent performance that is at par with commercially available inhibitors (Okafor et al , 2006; Ikeuba et al , 2015; Essien et al , 2021; Ikeuba et al , 2022a). This is geared towards conserving our environment through greener corrosion mitigation strategies.…”