Experimental and Computational Study on the Molecular Energetics of 2-Pyrrolecarboxylic Acid and 1-Methyl-2-pyrrolecarboxylic Acid
作者： Ana Filipa L. O. M. Santos , Manuel A. V. Ribeiro da Silva
DOI: 10.1021/JP905375H
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摘要: This paper reports a combined thermochemical experimental and computational study of 2-pyrrolecarboxylic acid 1-methyl-2-pyrrolecarboxylic acid. Static bomb combustion calorimetry Knudsen mass-loss effusion technique were used to determine the standard (p° = 0.1 MPa) molar enthalpies combustion, ΔcHm°, sublimation, ΔcrgHm°, respectively, from which formation, in gaseous phase, at T 298.15 K, derived. The values obtained −(286.3 ± 1.7) −(291.6 kJ·mol for acid, respectively. For comparison purposes, gas-phase formation these two compounds estimated by G3(MP2)//B3LYP MP2 approaches, using set working reactions; results are excellent agreement with data. computations also extended calculation N−H bond dissociation enthalpies, acidities basicities, proton an...
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