Solid state NMR and computational studies on cyclopentadienyl lithium

Jiao H, Bauer W (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Book Volume: 25

Article Number: 196

Journal Issue: 7

DOI: 10.1007/s00894-019-4025-4

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. [Figure not available: see fulltext.].

Authors with CRIS profile

Walter Bauer Lehrstuhl für Organische Chemie II

Involved external institutions

Leibniz-Institut für Katalyse (LIKAT) / Leibniz Institute for Catalysis DE Germany (DE)

How to cite

APA:

Jiao, H., & Bauer, W. (2019). Solid state NMR and computational studies on cyclopentadienyl lithium. Journal of Molecular Modeling, 25(7). https://dx.doi.org/10.1007/s00894-019-4025-4

MLA:

Jiao, Haijun, and Walter Bauer. "Solid state NMR and computational studies on cyclopentadienyl lithium." Journal of Molecular Modeling 25.7 (2019).

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