AI Article Synopsis
- The study focuses on how chemical reactions in thin films of PMMA and PiPAc are triggered by core excitation, using x-ray absorption spectra to analyze changes at the molecular level.
- New experimental and theoretical insights were provided, including peak assignments in the x-ray spectra based on density functional theory simulations.
- The research revealed specific reaction mechanisms, such as the increased production of CH3 ion fragments in PMMA due to the influence of a repulsive excited state.
Article Abstract
Site-specific chemical reactions following core excitation of poly-(methyl methacrylate) (PMMA) and poly-(isopropenyl acetate) (PiPAc) thin films were investigated. New x-ray absorption spectra of PMMA and PiPAc at the C and O K edges and theoretical spectra within the framework of density functional theory using model molecules were reported, and some new peak assignments were proposed for these spectra. Core-hole excited state molecular dynamics simulations were performed to discuss dissociation dynamics for the target systems, and some specific reaction mechanisms were discussed and explained theoretically; for example, the amount of CH3 ion fragments for PMMA was enhanced at the C and O K edges through the existence of the repulsive sigma*(O-CH3) excited state.
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| http://dx.doi.org/10.1063/1.2176605 | DOI Listing |
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