吡咯和呋喃气相质子化过程的密度泛函理论研究

Density functional theory and ab initio calculations have been used to determine structures and stabilities of the protonated aromatics species AH^＋ and AH2^2＋ （A=pyrrole, furan）. Possible mechanisms and relative energetics for protonation of pyrrole and furan by H3O^＋ and AH^＋ in the gas phase have been explored. Calculations show that the Cα-protonated species was the most stable structure for AH^＋, and the protonated AH^＋ might accommodate the second proton to yield AH2^2＋ if the free proton was available. The gas-phase H3O^＋ could protonate pyrrole and furan with significant exothermiCity and almost without barrier. The proton transfer from AH4^＋ to pyrrole and furan has a barrier ranging from 33.5 to 39.3 kJ/mol in the gas phase.

Protonation of Pyrrole and Furan by H3O+ and NH4+ in the Gas Phase: A Density Functional Theory Study

Density functional theory and ab initio calculations have been used to determine structures and stabilities of the protonated aromatics species AH⁺ and AH₂²⁺ (A=pyrrole, furan). Possible mechanisms and relative energetics for protonation of pyrrole and furan by H₃O⁺ and AH₄⁺ in the gas phase have been explored. Calculations show that the C_α‐protonated species was the most stable structure for AH⁺, and the protonated AH⁺ might accommodate the second proton to yield AH₂²⁺ if the free proton was available. The gas‐phase H₃O⁺ could protonate pyrrole and furan with significant exothermicity and almost without barrier. The proton transfer from AH₄⁺ to pyrrole and furan has a barrier ranging from 33.5 to 39.3 kJ/mol in the gas phase.