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The computational study of the molecular mechanism of 3-methyl-1-nitro-1H-pyrazole (3MP) has been carried out by applying the density functional theory. The computational method used in this study is based on the B3LYP/6-31G* level of theory with a 6 Å grid spacing. In this paper, we present a computational study of the shift process and proton transfer mechanism in 3MP. The results show that 3MP undergoes an intramolecular proton transfer process to form a resonance stabilized species. This is followed by a rapid intermolecular proton transfer to produce the final product, which can be seen as an example of catalytic hydrogenation.
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Technical inquiry about: 3D-GBA16384 3-Methyl-1-nitro-1H-pyrazole
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