Extension of the bebo method for the calculation of activation energies of intraradical 1,3-, 1,4- and 1,5-hydrogen shift reactions |
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| Affiliation: | 1. Powder Metallurgy Research Institute, Central South University, Changsha 410083, China;2. School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China;3. School of Architecture and Art, Central South University, Changsha, 410083, China;1. Ceramic Technology Research Unit, National Metal and Materials Technology Center, Pathumthani, 12120, Thailand;2. Department of Materials Science, Faculty of Science, Chulalongkorn University, Chulalongkorn University, Bangkok, 10330, Thailand;3. Center of Excellence on Petrochemical and Materials Technology, Chulalongkorn University, Bangkok, 10330, Thailand;4. Department of Environmental Engineering, Faculty of Engineering, Chulalongkorn University, Bangkok, 10330, Thailand;1. School of Environmental Engineering, University of Seoul, Seoul 02504, South Korea;2. Department of Environmental Sciences and Biotechnology, Hallym University, Chunchon 25242, South Korea;3. Biomass and Waste Energy Laboratory, Korea Institute of Energy Research, Daejeon 34129, South Korea;4. Clean Energy Research Center, Korea Institute of Science and Technology, Seoul 02792, South Korea;5. Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology, Seoul 02792, South Korea;6. Department of Environmental Engineering, Sunchon National University, Suncheon 57922, South Korea;7. Department of Environmental Education, Mokpo National University, Muan 58554, South Korea;1. School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, PR China;2. School of Materials and Environment, Beijing Institute of Technology, Zhuhai, Guangdong 519085, PR China;1. School of Energy and Environmental Engineering, Hebei University of Technology, Tianjin 300401, China;2. School of Chemical Engineering and Technology, Hebei University of Technology, Tianjin 300401, China;3. School of Mechanical Engineering, Tianjin University of Commerce, Tianjin 300134, China |
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| Abstract: | The bond-energy—bond-order (BEBO) method has been extended for the calculation of activation energies of the radical isomerization reactions occurring via 1,3-, 1,4- and 1,5-hydrogen atom shifts. The energy of the cyclic activated complexes comprises four contributions, i.e. the energy change in formation of the transition state due to the occurrence of fractional and strained bonds, the triplet repulsion, the deformation energy and the non-bonding interaction. The method has been applied to a set of 11 reactions. The agreement between the calculated and the experimental activation energies is satisfactory. |
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