Treatment of the scandium(II) metallocene CpSc (Cp = CHBu) with CO or the isocyanide CNXyl (Xyl = CHMe-2,6) yields the carbonyl complex CpSc(CO), , or the isocyanide complex CpSc(CNXyl), , which were identified by X-ray crystallography. Isotopic labeling with CO shows the CO stretch of at 1875 cm shifts to 1838 cm in . The CN stretch in is shifted to 1939 cm compared to 2118 cm for the free isocyanide. The 80.1 MHz (28.7 G) Sc hyperfine coupling in and 74.7 MHz (26.8 G) in are similar to the 82.6 MHz (29.6 G) coupling constant in CpSc and indicate that and are Sc(II) complexes. A comprehensive analysis of the electronic structures of and using DFT calculations is reported.
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