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5. The Scandium(II) Carbonyl Complex (C ₅ H ₂ ^t Bu ₃ ) ₂ Sc(CO) and Its Isocyanide Analog (C ₅ H ₂ ^t Bu ₃ ) ₂ Sc(CNC ₆ H ₃ Me ₂ -2,6)

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   Treatment of the scandium(II) metallocene Cpttt2Sc (Cpttt = C5H2tBu3) with CO or the isocyanide CNXyl (Xyl = C6H3Me2-2,6) yields the carbonyl complex Cpttt2Sc(CO), 1, or the isocyanide complex Cpttt2Sc(CNXyl), 2, which were identified by X-ray crystallography. Isotopic labeling with 13CO shows the CO stretch of 1 at 1875 cm−1 shifts to 1838 cm−1 in 1-13CO. The CN stretch in 2 is shifted to 1939 cm−1 compared to 2118 cm−1 for the free isocyanide. The 80.1 MHz (28.7 G) 45Sc hyperfine coupling in 1 and 74.7 MHz (26.8 G) in 2 are similar to the 82.6 MHz (29.6 G) coupling constant in Cpttt2Sc and indicate that 1 and 2 are Sc(II) complexes. A comprehensive analysis of the electronic structures of 1 and 2 using DFT calculations is reported. 

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