INDO study of 1,2-fluorine atom migration in 1,2-difluoroethyl and 1,1,2-trifluoroethyl radicals |
| |
| Institution: | 1. Division of Nuclear Medicine, Department of Radiology, 2276 Med Sci I Bldg, SPC-5610, University of Michigan Medical School, Ann Arbor, MI-48109, USA;2. Department of Applied Chemistry, Kyung Hee University, 1732, Deogyeong-daero, Giheung-gu, Gyeonggi-do, 17140, Republic of Korea;3. Department of Nuclear Medicine, Seoul National University Bundang Hospital, 82 Gumi-ro 173 Beon-gil, Bundang-gu, Seongnam-si, Gyeonggi-do, 13620, Republic of Korea;4. Center for Nanomolecular Imaging and Innovative Drug Development, Advanced Institutes of Convergence Technology, Suwon, 16229, Republic of Korea;5. Department of Transdisciplinary Studies, Graduate School of Convergence Science and Technology, Seoul National University, Seoul, 08826, Republic of Korea;6. Department of Chemistry and Chemical Engineering, Inha University, 100 Inha-ro Nam-gu, Incheon, 402-751, Republic of Korea;1. Fujian Provincial Key Laboratory of Chemical Biology, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China;2. Key Laboratory of Synthetic Chemistry of Natural Substances, Chinese Academy of Sciences, China;1. Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdan-gwagiro, Buk-gu, Gwangju, 61005, Republic of Korea;2. Chiral Technology Korea (CTK), Biz Center C-620, 17, Techno 4-ro, Youseong-gu, Daejeon, 34013, Republic of Korea;3. School of Materials Science and Engineering, Gwangju Institute of Science and Technology, 123 Cheomdan-gwagiro, Buk-gu, Gwangju, 61005, Republic of Korea;1. College of Chemistry and Environment, Southwest Minzu University, Chengdu, 610041, PR China;2. Key Laboratory of General Chemistry of the National Ethnic Affairs Commission, College of Chemistry and Environment, Southwest Minzu University, Chengdu, 610041, PR China;3. Key Laboratory of pollution Control Chemistry and Environmental Functional materials for Qinghai-Tibet Plateau of the National Ethnic Affairs Commission, College of Chemistry and Environment, Southwest Minzu University, Chengdu, 610041, PR China |
| |
| Abstract: | INDO molecular orbital calculations have been carried out to estimate the barrier heights to the 1,2-migration of fluorine and hydrogen atoms in 1,2-difluoroethyl and 1,1,2-trifluoroethyl radicals. The calculated results suggest that (1) the 1,2-fluorine atom migration through a fluorine atom bridging intermediate will occur more readily than the 1,2-hydrogen atom migration through a hydrogen atom bridging intermediate in both radicals, (2) a fluorine atom will undergo 1,2-migration in 1,1,2-trifluoroethyl radical more readily than in 1,2-difluoroethyl radical. The enthalpy change accompanied by the 1,2-fluorine atom migration in 1,1,2-trifluoroethyl radical was estimated to be 1.7 kcal/mol, which was in good agreement with the value(1.6 kcal/mol) obtained experimentally. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
