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69/71

Ga and

115

In NMR Spectroscopy of Lithium Tetra( tert -butyl)gallate and -indate: Spin-Spin Coupling Constants

1

J (

69/71

Ga,

13

C) and

1

J (

115

In,

13

C)

Bernd Wrackmeyer and Elena V. Klimkina

Anorganische Chemie II, Universit¨at Bayreuth, D-95440 Bayreuth, Germany Reprint requests to Prof. Dr. B. Wrackmeyer. E-mail: b.wrack@uni-bayreuth.de

Z. Naturforsch.2008,63b,41 – 46; received August 7, 2008

Dedicated to Professor Otto J. Scherer on the occasion of his 75thbirthday

The13C,69/71Ga and115In NMR spectra of lithium tetra(tert-butyl)gallate and -indate were mea- sured under various conditions. It proved possible to determine for the first time the coupling con- stants1J(69/71Ga,13C) = 182 Hz/232 Hz and1J(115In,13C) = 310±10 Hz for these metallates under conditions for solvent-separated ions. DFT calculations [B3LYP/6-311+G(d,p)] were carried out for organogallium compounds such as tri(tert-butyl)gallium, trimethylgallium and tetramethylgallate in order to predict and confirm coupling constants1J(Ga,13C).

Key words:Tetra(tert-butyl)gallate, Tetra(tert-butyl)indate,13C,69Ga,71Ga,115In NMR, Coupling Constants, DFT Calculations

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