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- W2058894403 abstract "A 91Zr chemical shift of −1500 ppm (relative to (C5H5)2ZrBr2) is predicted for Zr@C28 at the GIAO (gauge-including atomic orbitals)-B3LYP level using a medium-sized basis set and SCF optimized geometries. This value is even more shielded than the one predicted for hypothetical (η5-C5H5)4Zr, ca. −1100 ppm at the same level. A noticeable deshielding with repect to Zr@C28 is indicated for Zr@C28H2, a model for exohedrally substituted derivatives. Electron correlation effects on δ(91Zr), as assessed by GIAO-B3LYP vs GIAO-SCF results, are much larger for these endohedral Zr fullerenes than for any other Zr compound studied so far. According to the computed electric field gradients, quadrupolar line broadening should be large for the known (η5-C5H5)3(η1-C5H5)Zr but should be small for Zr@C28H2. Since Zr@C28 has been detected mass-spectroscopically “in substantial yield” (Guo, T.; et al. Science 1992, 257, 1661), 91Zr NMR spectroscopy is suggested as the analytical method of choice for Zr@C28 and derivatives thereof." @default.
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- W2058894403 date "1997-03-01" @default.
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- W2058894403 title "NMR Chemical Shifts of Zr@C<sub>28</sub>. How Shielded Can <sup>91</sup>Zr Get?" @default.
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- W2058894403 doi "https://doi.org/10.1021/jp963882q" @default.
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