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201.805  Articles
1 of 20.181 pages  |  10  records  |  more records»
Solvation analysis and corrosion inhibition studies has been carried out for pyridine N oxide, 3-carboxypyridine N-oxide and 2-methylpyridine N- oxide in polar and nonpolar solvents having a wide range of dielectric constants. The test set consists of wat... see more

Solvatochromism of quercetin was studied in binary mixtures of water with dimethyl sulfoxide, N,N-dimethylformamide and N,N-dimethyl­acet­amide at 25 °C by UV–Vis measurements. For all mixtures, a non-linear trend was observed in spectral shifts plotted a... see more

Received: 25.06.2020 Revised: 15.07.2020 Accepted: 27.08.2020

Ab initio of Quantum Mechanics Charge Field Molecular Dynamic (QMCF-MD) of K(I) ion in liquid ammonia has been studied. A Hartree-Fock level of theory was coupled with LANL2DZ ECP basis set for K(I) ion and DZP (Dunning) for ammonia. Two regions as first ... see more

The mechanism of intramolecular cyclization for products of epichlorohydrin aminolysis by secondary amines has been investigated at ab initio level of theory. By comparative analysis of energetic characteristics, which obtained in vacuo as well as in... see more

The alternative pathways of intramolecular cyclization for oligomeric product of epichlorohydrin aminolysis by dimethylamine have been investigated at ab initio level of theory. The localized transition states geometry indicates a concerted mechanism of n... see more


The objective of the study was to find a computational procedure to normalize solubility data determined at various temperatures (e.g., 10 – 50 oC) to values at a “reference” temperature (e.g., 25 °C). A simple procedure was devised to predict enthal... see more


1 of 20.181 pages  |  10  records  |  more records»