title: A Potassium Diboryllithate: Synthesis, Bonding Properties, and the Deprotonation of Benzene.
abstract: A potassium diboryllithate (B2 LiK) was synthesized and structurally characterized. DFT calculations, including NPA and AIM analyses of B2 LiK, revealed ionic interactions between the two bridging boryl anions and Li(+) and K(+) . Upon standing in benzene, B2 LiK 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(+) .
authors.affiliation: Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, 112-8551, Tokyo, Japan.
authors.forename: Takuto
authors.initials: T
authors.lastname: Ohsato
authors.affiliation: Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113-8656, Tokyo, Japan.
authors.forename: Yuri
authors.initials: Y
authors.lastname: Okuno
authors.affiliation: Department of Chemistry, Graduate School of Science, Tohoku University, 980-8578, Sendai, Japan.
authors.forename: Shintaro
authors.initials: S
authors.lastname: Ishida
authors.affiliation: Department of Chemistry, Graduate School of Science, Tohoku University, 980-8578, Sendai, Japan.
authors.forename: Takeaki
authors.initials: T
authors.lastname: Iwamoto
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong.
authors.forename: Ka-Ho
authors.initials: KH
authors.lastname: Lee
authors.affiliation: Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong. chzlin@ust.hk.
authors.forename: Zhenyang
authors.initials: Z
authors.lastname: Lin
authors.affiliation: Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, 112-8551, Tokyo, Japan. makoto@oec.chem.chuo-u.ac.jp.
authors.forename: Makoto
authors.identifier: 0000-0002-3665-5311
authors.initials: M
authors.lastname: Yamashita
authors.affiliation: Department of Chemistry and Biotechnology, Graduate School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, 113-8656, Tokyo, Japan. nozaki@chembio.t.u-tokyo.ac.jp.
authors.forename: Kyoko
authors.initials: K
authors.lastname: Nozaki
keywords: benzene; boron; computational chemistry; structure determination; superbases