Queen Joshua D, Goudzwaard Quinn E, Rajabi Ahmadreza, Ziller Joseph W, Furche Filipp, Evans William J
Department of Chemistry, University of California, Irvine, California 92697-2025, United States.
J Am Chem Soc. 2024 Sep 11;146(36):24770-24775. doi: 10.1021/jacs.4c09021. Epub 2024 Aug 27.
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.
用CO或异腈CNXyl（Xyl = CHMe-2,6）处理二价钪茂金属CpSc（Cp = CHBu），得到羰基配合物CpSc(CO) 或异腈配合物CpSc(CNXyl) ，通过X射线晶体学对其进行了鉴定。用CO进行同位素标记表明， 的CO伸缩振动在1875 cm处，在 中移至1838 cm。 中的CN伸缩振动相对于游离异腈的2118 cm移至1939 cm。 中80.1 MHz（28.7 G）的Sc超精细耦合和 中74.7 MHz（26.8 G）的Sc超精细耦合与CpSc中82.6 MHz（29.6 G）耦合常数相似，表明 和 是Sc(II)配合物。报道了使用DFT计算对 和 的电子结构进行的综合分析。
