Abstract
The thermal decomposition of model compounds for poly (dialkyl fumarate) was studied by using ab initio and density functional theory (DFT) calculations. To determine the most favorable reaction pathway of thermal decomposition, geometries, structures, and energies were evaluated for reactants, products, and transition states of the proposed pathways at the HF/6-31G(d) and B3LYP/6-31G(d) levels. Three possible paths (I, II and III) and subsequent reaction paths (IV and V) for the model compounds of poly (dialkyl fumarate) decomposition had been postulated. It has been found that the path (I) has the lowest activation energy 193.8 kJ mol−1 at B3LYP/6-31G(d) level and the path (I) is considered as the main path for the thermal decomposition of model compounds for poly (dialkyl fumarate).
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The authors wish to acknowledge the financial supports from the Open Project Program of Key Laboratory of Materials Design and Preparation Technology of Hunan Province, China (KF0802).
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Wang, Y., Wang, X., Liu, L. et al. Theoretical study on the thermal decomposition of model compounds for Poly (dialkyl fumarate). J Mol Model 15, 1043–1049 (2009). https://doi.org/10.1007/s00894-009-0457-6
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DOI: https://doi.org/10.1007/s00894-009-0457-6