AI 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.

Article Abstract

Density functional theory approach was used for the 4-methyl-2,3-dihydro-1,5-benzodiazepin-2-one compound to determine the mechanism of hydrazinolysis of 4-substituted 2,3-dihydro-1,5-benzodiazepin-2-ones. Single point computations at the MP2/6-311+G(d,p)//B3LYP/6-31G(d) level were performed for the more precise energy prediction. The solvent effect was taken into account by carrying out single point calculations using the PCM methodology. The obtained results show that in the investigating mechanism the first step consists of the hydrazine molecule addition to the azomethine bond of the 4-methyl-2,3-dihydro-1,5-benzodiazepin-2-one. Further cyclization occurs with pyrazole ring formation, and then the diazepine ring opening is revealed. Finally, removal of o-phenylendiamine leads to 3-methylpyrazolone-5 as a main product that is in agreement with the experimental observation. The final step is a rate-determining step of this reaction.

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http://dx.doi.org/10.1021/jp807644eDOI Listing

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