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Solid state NMR and computational studies on cyclopentadienyl lithium

  • Haijun Jiao
  • Walter BauerEmail author
Original Paper
  • 90 Downloads
Part of the following topical collections:
  1. Tim Clark 70th Birthday Festschrift

Abstract

Lithiumcyclopentadienide, previously identified to be an endless polymer in the ligand-free solid state, was investigated by 13C- and 6Li-CP/MAS NMR spectra, and by B3LYP-GIAO theoretical calculations. By spectra simulation, the axially symmetric 13C-shift tensor components were identified to be δ11 = δ22 = 151.5 ppm, δ33 = 15.5 ppm. The 6Li-tensor components are δ11 = δ22 = +1.0 ppm, δ33 = −43.0 ppm. This extremely high field component is due to cumulative ring current effects. B3LYP-GIAO/TZVP calculations on the tensor principal components agree remarkably well with the measurements. A new and very simple method of preparing air-sensitive compounds for solid-state NMR analyses is described.

Graphical abstract

Shielding tensor main components from slow-speed solid state NMR spectra

Keywords

Cyclopentadienyl Lithium Solid state NMR 13C 6Li Moment analysis Shift tensor B3LYP GIAO Sample preparation Air sensitive Herzfeld Berger 

Notes

Supplementary material

894_2019_4025_MOESM1_ESM.pdf (62 kb)
ESM 1 (PDF 61 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Leibniz Institute for Catalysis (LIKAT Rostock)RostockGermany
  2. 2.Institute of Organic Chemistry II, Department Chemistry and PharmacyUniversity of Erlangen-NürnbergErlangenGermany

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