53Cr chemical shifts of CrO4(2-), Cr2O7(2-), CrO3X-, CrO2X2(X = F, Cl), and Cr(CO)5L (L = CO, PF3, CHNH2, CMeNMe2) are computed, using geometries optimized with the gradient-corrected BP86 density functional, at the gauge-including atomic orbitals (GIAO)-, BPW91-, and B3LYP levels. For this set of c
Density-functional computation of 99Tc NMR chemical shifts
✍ Scribed by Michael Bühl; Volodymyr Golubnychiy
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 239 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2276
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