title: Theoretical study on the thermal decomposition of model compounds for poly (dialkyl fumarate).
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).
authors.affiliation: College of Chemistry, Key Laboratory of Materials Design and Preparation Technology of Hunan Province, Xiangtan University, Xiangtan, Hunan, 411105, People's Republic of China.
authors.forename: Yanling
authors.initials: Y
authors.lastname: Wang
authors.forename: Xueye
authors.initials: X
authors.lastname: Wang
authors.forename: Liming
authors.initials: L
authors.lastname: Liu
authors.forename: Xinyu
authors.initials: X
authors.lastname: Peng
mesh_terms: D018786:Bone Substitutes / Q000737:chemistry*; D003198:Computer Simulation; D005650:Fumarates / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011091:Polyesters / Q000737:chemistry*
chemical_list: D018786:Bone Substitutes; D005650:Fumarates; D011091:Polyesters