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31.842  Articles
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Based on the analysis of quantum chemical calculations results (GAMESS, density functional theory, B3LYP method) as to [Co(H2O)n]z(H2O)6–n clusters for z = 0, 1, 2 and n=1÷6, it has been demonstrated that electrochemical reduction of [Co(H2O)6]2+ aqua com... see more

The reactions with proton participation are widely represented in the analytical, technological and biological chemistry. Quantum-chemical study of the exchange processes in hydrogen bonding complexes will allow us to achieve progress in the understanding... see more

Introdution. Viruses are a large group of pathogens that have been identified to infect animals, plants, bacteria and even other viruses. The 2019 novel coronavirus SARS-CoV-2 remains a constant threat to the human population. Viruses are biological objec... see more

The results of investigation of Mn2+ electrooxidation mechanism in the presence of acetate ions have been presented. The kinetic measurements were supplemented by quantum-chemical modeling. The calculated value of the redox potential of [Mn(H2O)5Ac]+/[Mn(... see more

Understanding the molecular vibrations underlying each of the unknown infrared emission (UIE) bands (such as those found at 3.3, 3.4, 3.5, 6.2, 6.9, 7.7, 11.3, 15.8, 16.4, 18.9 μ m) observed in or towards astronomical objects is a vital link to un... see more

The development of interest in anthocyanins in recent years is associated with an increase in the range of applications of these natural glycosides, contained in plants and berries, the color changes from red to blue with increasing pH. In addition to col... see more

Aim. To compare the mechanism of the epoxidation reaction of terpenes Geraniol and Limonene with peracetic acid and perbenzoic acid based on the quantum chemical study.Materials and methods. For the calculation the density functional theory (approximation... see more

Aim. To study the kinetics of the epoxidation reaction for eugenol and isoeugenol with perbenzoic acid, carry out the comparative quantum chemical study of the epoxidation reaction mechanism of eugenol and isoeugenol isomers (2-cis and 2-trans) with perac... see more

The structure and spectral properties for molecular complexes, which formed by added monomer form of pentaplast as well as N-phenylbenzamide with some species of intermolecular interaction in system «penton-terlon» have been investigated at ab initio leve... see more

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