Formation, Structural Characterization, and Calculated NMR Chemical Shifts of Selenium-Nitrogen Compounds from SeCl4 and ArNHLi (Ar = supermesityl, mesityl)
Maaninen, T., Tuononen, H., Kosunen, K., Oilunkaniemi, R., Hiitola, J., Laitinen, R., & Chivers, T. (2004). Formation, Structural Characterization, and Calculated NMR Chemical Shifts of Selenium-Nitrogen Compounds from SeCl4 and ArNHLi (Ar = supermesityl, mesityl). Zeitschrift für Anorganische und Allgemeine Chemie, 630(12), 1947-1954. https://doi.org/10.1002/zaac.200400286
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Zeitschrift für Anorganische und Allgemeine ChemieAuthors
Date
2004Copyright
© 2004 WILEY-VCH Verlag GmbH & Co. This is a final draft version of an article whose final and definitive form has been published by Wiley. Published in this repository with the kind permission of the publisher.
Supermesityl selenium diimide [Se{N(C6H2
tBu3-2,4,6)}2; Se{N(mes*)}2] can be prepared in
a good yield from the reaction of SeCl4 and (mes*)NHLi. The molecule adopts an
unprecedented anti,anti-conformation, as deduced by DFT calculations at PBEO/TZVP level
of theory and supported by 77Se NMR spectroscopy and a crystal structure determination. An
analogous reaction involving (C6H2Me3-2,4,6)NHLi [(mes)NHLi] unexpectedly lead to the
reduction of selenium and afforded the selenium diamide Se{NH(mes)}2 that was
characterized by X-ray crystallography and 77Se NMR spectroscopy. The Se-N bonds of
1.847(3) and 1.852(3) Å show normal single bond lengths. The <NSeN bond angle of
109.9(1) o also indicates a tetrahedral AX2E2 bonding arrangement around selenium. Two NH···N
hydrogen bonds link the Se{NH(mes)}2 molecule with two discrete (mes)NH2
molecules. In the solid state selenium diamide adopts the anti-conformation, while in solution
the presence of both syn- and anti-isomers could be observed. PBEO/TZVP calculations of
the shielding tensors of 28 different types of selenium-containing molecules, for which the
77Se chemical shifts are unambiguously known, were carried out to assist the spectral
assignment of Se{N(mes*)}2 and Se{NH(mes)}2.
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