Gauging ambiphilicity of pseudo-halides via beryllium-trispyrazolylborato compounds.

Autor: Berthold, Chantsalmaa, Müller, Matthias, Ivlev, Sergei I., Andrada, Diego M., Buchner, Magnus R.
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Zdroj: Dalton Transactions: An International Journal of Inorganic Chemistry; 10/14/2023, Vol. 52 Issue 38, p13547-13554, 8p
Abstrakt: The ambiphilicity of pseudo-halides has been the object of extensive debate. Herein, we use a series of trispyrazolylborato beryllium pseudo-halido complexes [TpBe(X')] with X' = CN-, N3 -, NCO- and NCS- to explore the origins of the preferred isomers. Thus, we have synthesised and characterised through NMR and IR spectroscopy as well as single crystal X-ray diffraction these complexes. A combination with quantum chemical calculations within the DFT framework enabled an in-depth understanding of the bonding modes and preferences of the investigated pseudo-halido ligands. [ABSTRACT FROM AUTHOR]
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