Electronic structure calculations of radical reactions for poly(methyl methacrylate) degradation

Patrick F. Conforti, Barbara J. Garrison

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

The hybrid CBS-QB3 electronic structure approach is used to calculate the reaction energetics for decomposition reactions of radicals formed from UV radiation of the polymer poly(methyl methacrylate) (PMMA). Relative to the photon created radical species, the decarboxylation reaction to form CO 2 is exothermic whereas the reaction to form CO is endothermic. For degradation of the polymer in low-Earth orbit (LEO) conditions, the synergy of the reaction with O(3P) atoms is considered. The addition of O atoms to all of the radicals is exothermic, leading in many cases to the formation of a stable molecule and another radical species.

Original languageEnglish (US)
Pages (from-to)294-299
Number of pages6
JournalChemical Physics Letters
Volume406
Issue number4-6
DOIs
StatePublished - May 2 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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