Reaction pathways of cyclopentanone oxidation intermediates [electronic resource]

• Ngôn ngữ: eng
• Ký hiệu phân loại: 666.9 Masonry adhesives
• Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Energy Efficiency and Renewable Energy ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2019
• Mô tả vật lý: Medium: ED : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 264260
• Chủ đề: 1. 09 biomass fuels; 2. Cyclopentanone, ab initio calculation, low-temperature oxidation

Tóm tắt

Despite the promising role of cyclopentanone as a bio-derived fuel, thermodynamic and kinetic data are lacking for low-temperature oxidation regimes. This talk will present ab initio calculations of the subsequent reactivity that results from O2-addition to 2- and 3-oxo cyclopentyl radicals, including expected reaction classes such as intra-H migration, HO2-elimination, cyclic ether formation, and ?-scission along with their thermodynamic parameters. Some of the rates are similar to the analogous reactions of cyclopentane, but some other reactions of cyclopentanone are very different. Comparison of the reactivity of ?- and ?- substituted ketone will also be discussed. These findings will be valuable for evaluating the potential of cyclopentanone as a biofuel.