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In this work, the potential of corrosion inhibition of four chloroquine derivatives; N4-(7-Chloroquinolin-8-ol-4-yl)-N1,N1-diethylpentane-1,4 diamine (M2), N4-(7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4 diamine (M3) and N4-(5-bromo-7-Chloroquinolin-8-amino-4-yl)-N1,N1-diethylpentane-1,4-diamine (M4) were investigated. Their chemical descriptors which include molecular volume, softness, chemical hardness, electronegativity, fraction (ΔN) and electrophilicity index (ω) dipole moments, surface of the molecule, and electronic parameters which include the EHOMO (the highest occupied molecular orbital of energy); ELUMO (lowest unoccupied molecular orbitals of energy) and energy gap (ELUMO-EHOMO) were calculated using the DFT/B3LYP/6-311 G approach. The results revealed an established correlation between the electronic structures and the quantum parameters of the studied molecules together with their inhibition efficiency toward corrosion process. Also chloroquine derivatives with –NH3 substituent: M3 and M4 were predicted to have enhanced inhibition efficiency.

The oxidation of propane-1,3-diol by potassium permanganate in aqueous solution was investigated at λmax 525 nm. The rate of the reaction was found to increase with increase in [KMnO4] and [Propane-1,3-diol]. The reaction showed first order dependence each in [KMnO4] and [Propane-1,3-diol] and independent in the ionic strength of the solution. The values of 〖∆H〗^#(kJ mol-1), 〖∆S〗^# (kJK-1mol-1) and〖 ∆G〗^#(kJmol-1) were 24.98, -0.22 and 90.50 respectively. Negative entropy of activation revealed an ordered transition state for the reaction. Spectroscopic studies and FTIR analysis revealed the product of the reaction to be 3-hydroxyl-propanal.

The continuous havoc wrecked by tuberculosis among humans worldwide remains colossal. In this work, twenty-one (21) 2-(quinoline-4-yloxy)acetamide analogues were observed against Mycobacterium tuberculosis catalase-peroxidase (This enzyme shields bacteria from poisonous drug-like molecules) (PDB ID: 1sj2 ) using density functional theory method, QSAR study using material studio software and docking method via PyMol, AutoDock Tool, AutoDock Vina and Discovery studio 2017 as well as ADMET study via admetSAR2. Twelve descriptors were obtained from the optimized compounds which were used to develop valid QSAR model. More so, the binding affinity between 2-(quinoline-4-yloxy)acetamide analogues and Mycobacterium tuberculosis catalase-peroxidase (PDB ID: 1sj2 ) via docking method were reported. ADMET properties of some selected compounds were also examined.

The corrosion inhibition potential of purine and its twelve derivatives was theoretically investigated. Their chemical descriptors: dipole moments, softness, electronegativity, chemical hardness, molecular weight in conjunction with the electronic parameters such as, EHOMO (highest occupied molecular orbital energy); ELUMO (lowest unoccupied molecular orbital energy) and energy difference (ΔE) which determine the effectiveness of the purine derivatives as corrosion inhibitors, were estimated using the Density Functional Theory (DFT) method. A statistically ordinary least square method was utilized to carry out the regression analysis that will infer the relationship between the quantum parameters and experimental corrosion inhibition efficiency. Predicted corrosion inhibition efficiencies of the studied purine derivatives were calculated using a developed QSPRs model. The calculated inhibition efficiencies are in good agreement with experimentally reported values with correlation coefficient of 0.9998 and root mean square error (%) of 1.1159. Verification of the developed model using both internal and external validations shows that the model is robust with good stability and predictability.

The reaction was studied via pseudo-first-order kinetics using a UV-1800 Shimadzu spectrophotometer with a thermostated cell compartment and interfaced with a computer. The reaction showed first order with respect to malachite green and sugar and hydroxyl ion concentrations. However, the reaction was independent of ionic strength and showed no dependence on the salt effect, indicating an inner sphere mechanism for the reaction. There was no polymerization of the reaction mixture with acrylonitrile, indicating the absence of radicals in the course of the reaction. Michaelis-Menten plot indicated the presence of a reaction intermediate in the rate-determining step. The activation parameters of the reaction have been calculated and products were elucidated by FTIR spectroscopy. The stoichiometry of the reaction is 1:1. A mechanism consistent with the above facts has been suggested.