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Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole

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

The Journal of chemical thermodynamics, 2010-06, Vol.42 (6), p.734-741 [Revista revisada por pares]

Kidlington: Elsevier Ltd

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Título:
Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole
Autor: Santos, Ana Filipa L.O.M. ; Ribeiro da Silva, Manuel A.V.
Materias: 1-(4-Methylphenyl)pyrrole ; 1-Phenylpyrrole ; Calorimetry ; Chemical thermodynamics ; Chemistry ; Combustion ; Combustion calorimetry ; Computation ; Elements, mineral and organic compounds ; Energy of formation ; Enthalpy ; Enthalpy of combustion ; Enthalpy of formation ; Enthalpy of sublimation ; Entropy ; Exact sciences and technology ; G3(MP2)//B3LYP calculations ; General and physical chemistry ; Knudsen effusion ; Sublimation ; Thermodynamic properties ; Vapour pressure
Es parte de: The Journal of chemical thermodynamics, 2010-06, Vol.42 (6), p.734-741
Notas: ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
Descripción: The standard ( p° = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole, at T = 298.15 K, were derived from the standard molar energies of combustion in oxygen, measured by static-bomb combustion calorimetry. For these compounds, the standard molar enthalpies of sublimation, at T = 298.15 K, were determined from the temperature–vapour pressure dependence, obtained by the Knudsen mass-loss effusion method. Using estimated values for the heat capacity differences between the gas and the crystal phases of the studied compounds, the standard ( p° = 0.1 MPa) molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, were derived. From the experimental values, the standard molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, were calculated. Additionally, the enthalpies of formation of both compounds were estimated using the composite G3(MP2)//B3LYP approach together with adequate gas-phase working reactions. There is a very good agreement between computational and experimental results.
Editor: Kidlington: Elsevier Ltd
Idioma: Inglés

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Experimental and computational thermochemistry of 1-phenylpyrrole and 1-(4-methylphenyl)pyrrole

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

Kidlington: Elsevier Ltd

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