화학공학소재연구정보센터
Journal of Chemical Thermodynamics, Vol.73, 62-68, 2014
Thermochemical properties of 4-N,N-dialkylamino-7-nitrobenzofurazan derivatives (alkyl = methyl, ethyl)
The standard (p degrees = 0.1 MPa) molar enthalpies of formation, at T = 298.15 K, in the gaseous phase, for two nitrobenzofurazan derivatives, 4-N,N-dimethylamino-7-nitrobenzofurazan (DMANBF) and 4-N,N-diethylamino-7-nitrobenzofurazan (DEANBF), were derived from their enthalpies of combustion and sublimation, obtained by static bomb calorimetry and by the Knudsen effusion technique, respectively. The results are compared with the corresponding data calculated by the G3(MP2)//B3LYP approach. Computationally, the molecular structures of both compounds were established and the geometrical parameters were determined at the B3LYP/6-31G(d) level of theory. (C) 2013 Elsevier Ltd. All rights reserved.