A Potassium Diboryllithate: Synthesis,Bonding Properties,and the Deprotonation of Benzene |
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| Authors: | Takuto Ohsato Dr Yuri Okuno Prof Dr Shintaro Ishida Prof Dr Takeaki Iwamoto Dr Ka‐Ho Lee Prof Dr Zhenyang Lin Prof Dr Makoto Yamashita Prof Dr Kyoko Nozaki |
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| Institution: | 1. http://www.chem.chuo‐u.ac.jp/∼element/index‐e.html;2. Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, 112-8551 Tokyo, Japan;3. http://park.itc.u‐tokyo.ac.jp/nozakilab/indexE.html;4. Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113-8656 Tokyo, Japan;5. http://www.ssoc.chem.tohoku.ac.jp/en_index.html;6. Department of Chemistry, Graduate School of Science, Tohoku University, 980-8578 Sendai, Japan;7. http://home.ust.hk/∼chzlin/;8. Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong |
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| Abstract: | A potassium diboryllithate (B2LiK) was synthesized and structurally characterized. DFT calculations, including NPA and AIM analyses of B2LiK, revealed ionic interactions between the two bridging boryl anions and Li+ and K+. Upon standing in benzene, B2LiK deprotonated the solvent to form a hydroborane and a phenylborane. On the basis of DFT calculations, a detailed reaction mechanism, involving deprotonation and hydride/phenyl exchange processes, is proposed. An NBO analysis of the transition state for the deprotonation of benzene suggests that the deprotonation should be induced by the coordination of benzene to the K+. |
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| Keywords: | Benzol Bor Computerchemie Strukturaufklä rung Superbasen |
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