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Kinetic Study of 1,5-Hydrogen Transfer Reactions of Methyl Acrylate and Butyl Acrylate Using Quantum Chemistry.
- Source :
-
Macromolecular Theory & Simulations . Aug2012, Vol. 21 Issue 7, p461-469. 9p. - Publication Year :
- 2012
-
Abstract
- 1,5-Hydrogen transfer reactions in methyl acrylate and butyl acrylate free-radical polymerization are studied using quantum chemistry and transition state theory to estimate the kinetic parameters ( ktr, Ea, and A) with tetrameric radicals, requiring a number of atoms that ranks among the largest polymeric mimics to date. A two-step transformation accounted for the overall reaction: rotation from an extended conformation to a coiled conformation and abstraction of the fifth hydrogen atom by the end-chain radical. UB3LYP/6-31G(d) was used for geometry optimization, validation of the transition states, and calculation of frequencies that were used to obtain thermodynamic properties. The more computationally demanding level of theory, MPWB1K/6-31G(d,p), was used for calculation of the electronic energy. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10221344
- Volume :
- 21
- Issue :
- 7
- Database :
- Academic Search Index
- Journal :
- Macromolecular Theory & Simulations
- Publication Type :
- Academic Journal
- Accession number :
- 78436740
- Full Text :
- https://doi.org/10.1002/mats.201200005