（C Me ）Sc（CH CH ）中的β- 配位结构：（C Me ）Sc-R（R = Me、Ph、Et）的固态核磁共振研究
The β-Agostic Structure in (C Me ) Sc(CH CH ): Solid-State NMR Studies of (C Me ) Sc-R (R=Me, Ph, Et).
作者信息
Culver Damien B, Huynh Winn, Tafazolian Hosein, Ong Ta-Chung, Conley Matthew P
机构信息
Department of Chemistry, University of California, Riverside, CA, 92521, USA.
Department of Chemistry, University of California, Los Angeles, CA, 90095, USA.
出版信息
Angew Chem Int Ed Engl. 2018 Jul 20;57(30):9520-9523. doi: 10.1002/anie.201805738. Epub 2018 Jul 3.
Multinuclear solid-state NMR studies of Cp* Sc-R (Cp*=pentamethylcyclopentadienyl; R=Me, Ph, Et) and DFT calculations show that the Sc-Et complex contains a β-CH agostic interaction. The static central transition Sc NMR spectra show that the quadrupolar coupling constants (C ) follow the trend of Ph≈Me>Et, indicating that the Sc-R bond is different in Cp* Sc-Et compared to the methyl and phenyl complexes. Analysis of the chemical shift tensor (CST) shows that the deshielding experienced by Cβ in Sc-CH CH is related to coupling between the filled σ orbital and the vacant πSc⋯HC* orbital.
对CpSc-R（Cp = 五甲基环戊二烯基；R = 甲基、苯基、乙基）进行的多核固态核磁共振研究以及密度泛函理论计算表明，Sc-乙基配合物包含一种β-CH邻位相互作用。静态中心跃迁Sc核磁共振谱表明，四极耦合常数（C）遵循苯基≈甲基>乙基的趋势，这表明与甲基和苯基配合物相比，CpSc-乙基中的Sc-R键有所不同。化学位移张量（CST）分析表明，Sc-CH₂CH₃中Cβ所经历的去屏蔽与填充的σ轨道和空的πSc⋯HC轨道之间的耦合有关。
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