Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.

Context: The antioxidant properties of the three polyphenolic compounds (carnosol, cirsiliol, and luteolin) of Salvia officinalis L. were investigated employing the density functional theory (DFT) calculations at the B3LYP of basis set at 6-311 +  + G (d, p) in order to evaluate their antioxidant activity. The enthalpies of reactions associated with the SET-PT, SPLET, and HAT mechanisms were analyzed in gas and in different solvents using the CPCM (conductor-like polarizable continuum) model.

Solar photodegradation of Rhodamine B dye by CuO/TiO heterostructure: experimental and computational studies of degradation and toxicity.

Context And Results: In this study, the heterojunction CuO/TiO is used for the degradation of a cationic dye, Rhodamine B, under solar light irradiation over a wide pH range. The physical and optical properties of both semiconductors CuO and TiO are correlated with the photo-electrochemical characterization to establish the energy diagram of the heterojunction CuO/TiO. X-ray diffraction, UV-visible, SEM, EDX, and BET analyses are conducted for both photocatalysts.

Cephalexin degradation initiated by OH radicals: theoretical prediction of the mechanisms and the toxicity of byproducts.

In this work, the density functional theory is used to study the local reactivity of cephalexin (CLX) to radical attack and explain the mechanism of the reaction between CLX and hydroxyl radical attack leading to degradation byproducts. The reaction between •OH and CLX is supposed to lead to either an addition of a hydroxyl radical or an abstraction of a hydrogen. The results showed that the affinity of cephalexin for addition reactions increases as it passes from the gas to the aqueous phase and decreases as it passes from the neutral to the ionized form.

Experimental and theoretical investigations of four amine derivatives as effective corrosion inhibitors for mild steel in HCl medium.

Four amine derivative compounds were synthesized: 2-[(phenylamino)methyl]phenol, 2-{[(4-hydroxyphenyl)amino]methyl}phenol, 2-[(2-hydroxybenzyl)amino]benzonitrile and 2-{[(3-chlorophenyl)amino]methyl}phenol. The structure of the organic molecules was confirmed by FT-IR, C NMR and H NMR spectroscopy analyses. Their corrosion inhibition performances on mild steel in 1 M HCl were investigated using electrochemical measurements and surface analysis.