The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc
Relativistic DFT Calculation of 119 Sn Chemical Shifts and Coupling Constants in Tin Compounds
✍ Scribed by Bagno, Alessandro; Casella, Girolamo; Saielli, Giacomo
- Book ID
- 120282116
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 136 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1549-9618
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The 13C chemical shifts and 'J 119Sn-13C values for trimethyl tin chloride in 22 solvents are reported. Linear correlation analysis of 'J with the solvatochromic parameters I[\* and fi gave only a fair correlation (r = 0.960). A better correlation was obtained for the 13C chemical shift with n\* and
## Abstract One‐bond heteronuclear spin‐spin coupling constants ^1^__J__~PX~ (XH, O, S, Se, C and N) between the phosphorus atom and axial and equatorial substituents in dioxaphosphorinanes are computed using density functional theory (DFT). The experimental values of these coupling constants for