화학공학소재연구정보센터
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.