Density functional calculations of NMR chemical shifts and ESR g-tensors
β Scribed by Georg Schreckenbach; Tom Ziegler
- Book ID
- 105887079
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 572 KB
- Volume
- 99
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
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
## Abstract ^49^Ti chemical shifts of TiX~4~ (X = Cl, Br, F), TiCl~__n__~Me~(4β__n__)~ (__n__ = 0β3), Ti(C~5~H~5~)~2~X~2~ (X = F, Cl, Br) and Ti(CO)~6~^2β^ were computed, using geometries optimized with the gradientβcorrected BP86 density functional, at the GIAO (gaugeβincluding atomic orbitals)βHa
93Nb chemical shifts of [NbX6](-) (X = Cl, F, CO), [NbXCl4](-) (X = O, S), Nb2(OMe)10, Cp\*2Nb(ΞΊ2-BH4), (Cp\*Nb)2(Β΅-B2H6)2, CpNb(CO)4, and Cp2NbH3 are computed at the GIAO (gauge-including atomic orbitals)-, BPW91- and B3LYP-, and CSGT (continuous set of gauge transformations)-CAM-B3LYP, -ΟB97, and