Journal of Chemical Thermodynamics, Vol.43, No.10, 1480-1487, 2011
Energetics of 1-(aminophenyl)pyrroles: A joint calorimetric and computational study
Static bomb calorimetry and the Knudsen effusion mass-loss technique were used to derive, respectively, the standard (p(o) = 0.1 MPa) molar enthalpy of formation, in the crystalline phase, Delta(f)H(m)(o)(cr), and the standard molar enthalpy of sublimation, at T = 298.15 K, Delta(g)(cr)H(m)(o) of 1-(2-aminophenyl)pyrrole. These experiments allowed the determination of its standard (p(o) = 0.1 MPa) molar enthalpy of formation, in the gaseous phase, Delta(f)H(m)(o)(g), at T = 298.15K, as (224.1 +/- 2.4) kJ . mol(-1). The gas-phase enthalpy of formation of 1-(2-aminophenyl)pyrrole was also estimated by G3(MP2)//B3LYP calculations, which were further extended to the (aminophenyl)pyrroles that were not studied experimentally. Experimental and theoretical results are in very good agreement. (C) 2011 Elsevier Ltd. All rights reserved.
Keywords:Enthalpy of combustion;Enthalpy of sublimation;Enthalpy of formation;Combustion calorimetry;Knudsen effusion;Vapor pressure;G3(MP2)//B3LYP calculations;1-(2-Aminophenyl)pyrrole;1-(3-Aminophenyl)pyrrole;1-(4-Aminophenyl)pyrrole