Thermochemical properties of 4-N,N-dialkylamino-7-nitrobenzofurazan derivatives (alkyl = methyl,ethyl) |
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| Affiliation: | 1. Centro de Investigação em Química, Department of Chemistry and Biochemistry, Faculty of Science, University of Porto, Rua do Campo Alegre, 687, P-4169-007, Portugal;2. Department of Chemistry, University of North Texas, Denton, TX 76203, USA;1. School of Chemistry and Chemical Engineering, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, Henan Normal University, Xinxiang, Henan 453007, China;2. School of Chemistry and Chemical Engineering, Henan Institute of Science and Technology, Xinxiang, Henan 453003, China;3. CIQ (UP), Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, R. Campo Alegre, 687, P-4169-007 Porto, Portugal;1. Department of Chemistry, University of North Texas, 1155 Union Circle Drive #305070, Denton, TX 76203, USA;2. Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK;1. Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450000, China;2. State Key Laboratory of Heavy Oil Processing, College of New Energy and Materials, Beijing Key Laboratory of Biogas Upgrading Utilization, China University of Petroleum Beijing, Beijing 102249, China |
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| Abstract: | The standard (p° = 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. |
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| Keywords: | Enthalpy of combustion Enthalpy of sublimation Enthalpy of formation Combustion calorimetry Knudsen effusion G3(MP2)//B3LYP calculations |
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