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2- and 3-acetylpyrroles: a combined calorimetric and computational study.

The journal of physical chemistry. A (2009-03-27)
Ana Filipa L O M Santos, José R B Gomes, Manuel A V Ribeiro da Silva

A combined experimental and computational study on the thermochemistry of 2- and 3-acetylpyrroles was performed. The enthalpies of combustion and sublimation were measured by static bomb combustion calorimetry and Knudsen effusion mass-loss technique, respectively, and the standard (p(o) = 0.1 MPa) molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, were determined. Additionally, the gas-phase enthalpies of formation were estimated by G3(MP2)//B3LYP calculations, using several gas-phase working reactions, and were compared with the experimental ones. N-H bond dissociation enthalpies, gas-phase acidities and basicities, proton and electron affinities and ionization enthalpies were also calculated. Experimental and theoretical results are in good agreement and show that 2-acetylpyrrole is thermodynamically more stable than the 3-isomer. The substituent effects of the acetyl group in pyrrole, thiophene and pyridine rings were also analyzed.

Product Number
Product Description

Methyl 2-pyrrolyl ketone, ≥98%, FG
2-Acetylpyrrole, ReagentPlus®, 99%

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