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Zeitschrift für Naturforschung B Contents Vol. 69b (2014)

Z. Naturforsch. 2014, 69b, 704 – 714

doi:10.5560/ZNB.2014-4020

Vinylsilylferrocenes and Ethynyl(vinyl)silylferrocenes. Synthesis, Multinuclear Magnetic Resonance Study and DFT Calculations

Bernd Wrackmeyer and Elena V. Klimkina

Anorganische Chemie II, Universität Bayreuth, D-95440 Bayreuth, Germany

Reprint requests to Prof. Dr. B. Wrackmeyer. E-mail: b.wrack@uni-bayreuth.de

Received February 11, 2014 / published online June 7, 2014

Ferrocenylsilanes with various functions at silicon (chlorine, vinyl, ethynyl) were prepared and studied by multinuclear magnetic resonance methods (¹H, ¹³C, ²⁹Si NMR spectroscopy). The gas-phase geometries of the silanes were optimized by calculations at the B3LYP/6-311+G(d,p) level of theory, and NMR parameters (chemical shifts δ¹³C, δ²⁹Si, spin-spin coupling constants) were calculated at the same level of theory.

Key words: Ferrocenylsilanes, ¹³C, ²⁹Si NMR, Coupling Constants, DFT Calculations

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