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                            Comprehensive Re-examination of Intermetallic Charge Density for the Metal Carbonyl Dimers Mn 2 (CO) 10 and [(η 5 -C 5 H 5 )Fe(CO) 2 ] 2
                        
                    - Award ID(s):
- 2335833
- PAR ID:
- 10599813
- Publisher / Repository:
- American Chemical Society
- Date Published:
- Journal Name:
- Inorganic Chemistry
- Volume:
- 64
- Issue:
- 9
- ISSN:
- 0020-1669
- Page Range / eLocation ID:
- 4514 to 4523
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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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.more » « less
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