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Calorimetric and Computational Study of 2- And 3-acetyl-1-methylpyrrole Isomers

Calorimetric and Computational Study of 2- And 3-acetyl-1-methylpyrrole Isomers

Manuel A V Ribeiro da Silva, Ana Filipa L O M Santos

J Phys Chem B. 2010 Mar 4;114(8):2846-51.

PMID: 20141148

Abstract:

This work reports the enthalpies of formation in the condensed and gas phases of 2-acetyl-1-methylpyrrole and 3-acetyl-1-methylpyrrole, derived from the standard (p(o) = 0.1 MPa) molar enthalpies of combustion, in oxygen, Delta(c)H(m)(o), measured by static bomb combustion calorimetry and the standard molar enthalpies of vaporization, Delta(l)(g)H(m)(o), at T = 298.15 K, obtained by high-temperature Calvet microcalorimetry. The theoretically estimated gas-phase enthalpies of formation were calculated from high-level ab initio molecular orbital calculations at the G3(MP2)//B3LYP level; the computed values compare very well with the experimental results obtained in this work and show that the 2-acetyl-1-methylpyrrole is thermodynamically more stable than the 3-isomer. Furthermore, this composite method was also applied in the calculation of bond dissociation enthalpies, gas-phase basicities, proton and electron affinities, and adiabatic ionization enthalpies.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP96548	1-Methylpyrrole		96-54-8	Price

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