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Molecular Structure of a Monomeric, Base-Free Metal(I) Amide, TlN[Si(CH(3))(3)](2), by Gas Electron Diffraction and by Density Functional Theory and ab Initio MP2 Calculations. 1999

Arne Haaland, and Dmitry J. Shorokhov, and Hans Vidar Volden, and Karl Wilhelm Klinkhammer
Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway, and Institut für Anorganische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

Thallium bis(trimethylsilyl)amide is a monomer in the gas phase. The molecular symmetry is C(2), the Tl-N bond length is 214.8(12) pm by gas electron diffraction as compared to about 258 pm in the crystalline dimer (Klinkhammer, K. W.; Henkel, S. J. Organomet. Chem. 1994, 480, 167). Structure optimization by DFT or ab initio (MP2) calculations with the ECP basis set on the Tl atom fails to reproduce the experimental Tl-N bond distance unless the 5s,5p,5d electrons on the metal are described explicitly and the atomic basis set includes both polarization and diffuse functions.

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