Authors
Hennes Günther, Florian Weigend, Xiulan Xie, Wenjin Cao, Xiao-Fei Gao, Xue-Bin Wang, Frank Tambornino
Published in
Angewandte Chemie (International ed. in English). Pages e202507543. May 27, 2025. Epub May 27, 2025.
Abstract
Tellurocyanate, [TeCN]-, is the heaviest group 16 congener of the cyanate anion, [OCN]-. Due to the relative instability of the C-Te bond, tellurocyanate chemistry has seen only scarce attention. Here, we present the facile synthesis and thorough characterization of [K@crypt-222][TeCN]. The anion is essentially linear with interatomic distances of C-N = 1.150(6) Å and C-Te = 2.051(4) Å, thus approximating a C≡N triple bond and for C-Te a bond order between 1 and 2. Fully 13C and 15N labelled [Te13C15N]- allowed for the extraction of chemical shifts and all possible coupling constants (13C = 77.8 ppm, 15N = 285.7 ppm, 125Te = -566 ppm, 1J13C15N = 8 Hz, 1J13C125Te = 748 Hz, 2J15N125Te = 55 Hz), which were also determined independently by quantum chemical calculations. In the series [ChCN]- (Ch = O-Te) [TeCN]- shows the strongest spin-orbit coupling induced heavy-atom effect on the light-atom shielding (SO-HALA-effect). In contrast 15N shifts are well described also without considering relativistic effects and/or SOC. Negative-ion photoelectron spectroscopy was used to extract the electron affinity (EA = 3.034 eV) and spin-orbit splitting (3807 cm-1) of [TeCN]•. These values continue the trends of falling EA and rising SOC in the series [ChCN]•.
PMID:
40421504
Bibliographic data and abstract were imported from PubMed on 27 May 2025.
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