THEORETICAL MODELING OF THE STABILITY OF 2-HYDROXY-3,5-DINITROPYRIDINE HYDRIDE ADDUCTS AND ITS ANION BY THE DFT METHOD
It was shown that among the doubly charged anions the most stable о-adduct in the gas phase and water is formed as a result of the attack of the tetrahydroboratate ion at position 4 of the aromatic ring of the 2-hydroxy-3,5-dinitropyridine anion, and the least stable is the doubly charged anion, which is a product of the addition of a hydride ion to a carbon atom C2. The most stable anion upon attachment of the hydride ion to the substrate molecule is also the о-adduct formed as a result of the nucleophile attack on the C4 carbon atom, and the structure which is formed when the nucleophile attacks the C2 position of the aromatic ring of the substrate is the least stable.