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- W1966894629 abstract "Abstract The potentially tautomeric 5,7-dimethyl-6 H -pyrrolo[3,4- d ]pyridazines, 2 H and 6 H , and their fixed tautomeric forms were studied in order to predict the most stable form by the restricted Hartree-Foch approach using semiempirical PM3 and AM1 quantum chemical calculations at the SCF level in the gas and aqueous phases. Both methods predicted that the 6 H form, 5, is more stable than the other forms, 1–4 , in both gas and aqueous phases. The results obtained were found to be in agreement with the experimental data. Monoprotonated forms of 5,7-dimethyl-6 H -pyrrolo[3,4- d ]pyridazines were also examined. Proton affinity calculations predicted that the first protonations take place on the N6 atom in the 2 H form and on the N2 atom in the 6 H form, resulting in a common cation 13 ." @default.
- W1966894629 created "2016-06-24" @default.
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- W1966894629 date "1998-04-01" @default.
- W1966894629 modified "2023-09-27" @default.
- W1966894629 title "Investigation of the structure and properties of the potentially tautomeric 5,7-dimethyl-6H-pyrrolo[3,4-d]pyridazines in the gas and aqueous phases using the AM1 and PM3/COSMO solvation method" @default.
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- W1966894629 doi "https://doi.org/10.1016/s0166-1280(98)90221-4" @default.
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