Prospective theoretical study of the reactivity of simple carbenes (CF{sub 2} and SF{sub 2}) with polyethylene in a plasma treatment using CF{sub 4} and SF{sub 6} gases
- Unite de Recherche Modelisation Appliquee a la Chimie et aux Procedes, ENSCP, 11 rue P. et M. Curie, F-75231 Paris Cedex 05 (France)
- CEA-SACLAY, Bat. 462, DSM/DRECAM/SRSIM, F-91191 Gif-sur-Yvette Cedex (France)
- Laboratoire Genie des Procedes Plasmas, ENSCP, 11 rue P. et M. Curie, F-75231 Paris Cedex 05 (France)
In order to give an insight into plasma chemistry of fluorination of a polyethylene sample, a molecular design is presented to show whether an interaction is possible between a -(CH{sub 2})- group of the polyethylene surface and one of the chemical species resulting from the plasma decomposition. We limit the investigations on the plasma composition to only two radicals XF{sub 2} (with X=-C or -S) when progressively submitted to an electric field and their interaction with PE which is modeled here as propane. Frontier orbitals (i.e. the so-called highest occupied molecular orbital and lowest unoccupied molecular orbital abbreviated frequently by HOMO and LUMO respectively) of the various reactants are considered to predict their reactivity. {copyright} {ital 1996 American Institute of Physics.}
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 288314
- Report Number(s):
- CONF-950119-; ISSN 0094-243X; TRN: 9615M0020
- Journal Information:
- AIP Conference Proceedings, Vol. 354, Issue 1; Conference: 53. international meeting of physical chemistry: organic coatings, Paris (France), 2-6 Jan 1995; Other Information: PBD: Jan 1996
- Country of Publication:
- United States
- Language:
- English
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