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

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 optimi...

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Bibliographic Details
Published in:Inorganic chemistry 1999-03, Vol.38 (6), p.1118-1120
Main Authors: Haaland, Arne, Shorokhov, Dmitry J., Volden, Hans Vidar, Klinkhammer, Karl Wilhelm
Format: Article
Language:English
Online Access:Get full text
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Summary: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.
ISSN:1520-510X
DOI:10.1021/ic981217l