Investigation and Comparison of Antioxidant Potential of Catechins Present in Green Tea: DFT Study

DFT calculations were applied to compare the antioxidant potential of four major catechins present in green tea. The thermodynamic parameters related to three key mechanisms of primary antioxidant action were investigated in detail. Molecular orbital energies, absolute hardness, electronegativity, and electrophilicity index, which contributed to the radical scavenging were also investigated. The radical scavenging potential of each hydroxyl group of these polyphenolic antioxidants were investigated independently.

Quantum-Chemical Modeling of Hydrosilylation Reaction of Triethoxysilane to Divinylbenzene

Hydrosilylation of triethoxysilane with the mixture of ortho- and para-divinylbenzene in the presen¬ce of Karstedt’s catalyst has been carried out and the corresponding product triethoxy(vinylphenethyl)silane have been obtained. The structure and composition of the obtained product were proved by means of determining molecular mass, molecular refraction, and 1H and 13C NMR spectra data. It was found that the addition reaction proceeds both in ortho-position as well as in para-position.

Corrosion Inhibition Efficiency, Experimental and Quantum Chemical Studies of Neutral Red Dye for Carbon Steel in Perchloric Acidic Media

The Neutral Red (NR) has been investigated as a corrosion inhibitor for carbon steel (C-steel) in 1M perchloric acid using a weight loss method and theoretical calculations based on density functional theory (DFT). The obtained results revealed that NR is an effective inhibitor and its inhibition efficiency increases with the increasing concentration to attain 89.50 % at 5•10-3 M at 293 K. The thermodynamic parameters as enthalpy, entropy and Gibbs free energy for both dissolution and adsorption processes are calculated and discussed.

Assessing the Effects of Substitution and Substituent Position on the Reactivity of Salicylideneaniline Ligands to Coordinate Transition Metal(II) Ions: a DFT Study

The present scientific contribution aims to investigate computationally the effects of substitution and substituent position on the reactivity of a series of salicylideneaniline derivatives ligands containing 13 molecules.

Ferrocenylmethylnucleobases Synthesis, DFT Calculations, Electrochemical and Spectroscopic Characterization

Three ferrocenylmethylnucleobases (FcMeNb) were synthesized and characterized by cyclic voltammetry, electronic absorption, FT-IR and NMR spectroscopy. The energy of frontier molecular orbitals was determined using DFT/B3LYP method combined with 6-311++G(d,p) basis set in acetonitrile. The lower standard rate constant values of the FcMeNb compounds as compared to ferrocene indicated slower electron transfer kinetics.