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

Patrick F. Conforti; Barbara J. Garrison

doi:10.1016/j.cplett.2005.02.124

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

Patrick F. Conforti
, Barbara J. Garrison

Research output: Contribution to journal › Article › peer-review

27 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 language	English (US)
Pages (from-to)	294-299
Number of pages	6
Journal	Chemical Physics Letters
Volume	406
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.02.124
State	Published - May 2 2005

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.02.124

Cite this

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title = "Electronic structure calculations of radical reactions for poly(methyl methacrylate) degradation",

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.",

author = "Conforti, \{Patrick F.\} and Garrison, \{Barbara J.\}",

note = "Funding Information: This work was supported by the US Air Force Office of Scientific Research through the Multi-University Research Initiative and the National Science Foundation through the Information Technology Research program. The computer support was provided by the Academic Services and Emerging Technologies at Penn State University. We also appreciate the thoughtful discussions with Yaroslava Yingling, Mark Maroncelli, Chester Swalina and R. Srinivasan. ",

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doi = "10.1016/j.cplett.2005.02.124",

language = "English (US)",

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journal = "Chemical Physics Letters",

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T1 - Electronic structure calculations of radical reactions for poly(methyl methacrylate) degradation

AU - Conforti, Patrick F.

AU - Garrison, Barbara J.

N1 - Funding Information: This work was supported by the US Air Force Office of Scientific Research through the Multi-University Research Initiative and the National Science Foundation through the Information Technology Research program. The computer support was provided by the Academic Services and Emerging Technologies at Penn State University. We also appreciate the thoughtful discussions with Yaroslava Yingling, Mark Maroncelli, Chester Swalina and R. Srinivasan.

PY - 2005/5/2

Y1 - 2005/5/2

N2 - 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.

AB - 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.

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U2 - 10.1016/j.cplett.2005.02.124

DO - 10.1016/j.cplett.2005.02.124

M3 - Article

AN - SCOPUS:16644382485

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VL - 406

SP - 294

EP - 299

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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