title: Modeling the spontaneous initiation of the polymerization of methyl methacrylate.
abstract: The mechanism of the spontaneous initiation of the polymerization of methyl methacrylate (MMA) was investigated theoretically. The six minimum energy paths (MEP) of the possible reactions were calculated using the density functional theory (DFT) in conjunction with the B3LYP functional and 6-31G* basis set. The Diels-Alder initiation mechanism (path (I) and path (II)) with remarkably high energy barriers is not applicable to MMA. Four favorable paths were found (path (III), path (IV), path (V) and path (VI)), which are supporting the Flory mechanism. Path (V) has the lowest active energy. Therefore this path is considered as the main path for the spontaneous polymerization of MMA.
authors.affiliation: Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, College of Chemistry, Xiangtan University, Xiangtan, Hunan 411105, PR China.
authors.forename: Cuili
authors.initials: C
authors.lastname: Zhang
authors.forename: Xueye
authors.initials: X
authors.lastname: Wang
authors.forename: Liming
authors.initials: L
authors.lastname: Liu
authors.forename: Yanling
authors.initials: Y
authors.lastname: Wang
authors.forename: Xinyu
authors.initials: X
authors.lastname: Peng
mesh_terms: D003198:Computer Simulation; D020366:Methylmethacrylate / Q000737:chemistry*; D008958:Models, Molecular; D013237:Stereoisomerism; D013816:Thermodynamics
chemical_list: D020366:Methylmethacrylate