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- W2006091211 abstract "Quantum chemical calculations of 2-, 3-, and 4-phenyl substituted pyridine derivatives reveal that 2-phenylpyridine nitrates via conjugated acid mechanism whereas 3- and 4-phenylpyridine molecules may nitrate via free base or more correctly an ipso attack to ring nitrogen atom followed by migration of nitronium ion to different positions of the phenyl ring to gain thermodynamic stability. Calculations for 2-, 3-, and 4-benzylpyridines revealed that all three compounds nitrate via the conjugated acid forms. Attempts to search correlations between the experimental acidity constants, pKa, and computed acidity constants were successful." @default.
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- W2006091211 date "2003-05-01" @default.
- W2006091211 modified "2023-09-26" @default.
- W2006091211 title "A theoretical approach to experimental nitration of phenyl and benzyl substituted pyridine derivatives" @default.
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- W2006091211 doi "https://doi.org/10.1016/s0166-1280(03)00069-1" @default.
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