Publications by authors named "Alexandr O Gaponov"
J Phys Chem A
October 2009
Article Synopsis
- Density functional theory was applied to study hydrazinolysis of 4-substituted 2,3-dihydro-1,5-benzodiazepine-2-thiones, specifically focusing on the 4-phenyl-2,3-dihydro-1,5-benzodiazepine-2-thione compound.
- Advanced computational methods (MP2/6-311+G(d,p)//B3LYP/6-311+G(d,p)) were employed for accurate energy predictions, including solvent effects via the PCM methodology.
- The study concluded that the mechanism involves a series of steps, with hydrazine addition to specific bonds, resulting in key transformations, and identified the cyclization step
J Phys Chem A
February 2009
Article Synopsis
- - The study uses density functional theory to analyze how the compound 4-methyl-2,3-dihydro-1,5-benzodiazepin-2-one reacts with hydrazine, focusing on the mechanism of hydrazinolysis for similar compounds.
- - Advanced computational methods were employed to improve energy predictions, taking solvent effects into account through the PCM methodology, ensuring more accurate results.
- - Results indicate a multi-step mechanism starting with the addition of hydrazine to the compound, leading to ring formation and ultimately producing 3-methylpyrazolone-5, which aligns with experimental findings and identifies the final reaction step as the rate-determining one.
