𝔖 Bobbio Scriptorium
✦   LIBER   ✦

DFT Calculation of NMR J FF Spin−Spin Coupling Constants in Fluorinated Pyridines

✍ Scribed by Barone, Verónica; Peralta, Juan E.; Contreras, Rubén H.; Snyder, James P.

Book ID
120492894
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
61 KB
Volume
106
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Relativistic DFT calculation of 99Ru NMR
Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin–spin coupling constants
✍ Alessandro Bagno; Marcella Bonchio 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 154 KB

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

Some INDO calculations of fluorine-nitro
Some INDO calculations of fluorine-nitrogen spin–spin coupling constants
✍ Tun Khin; S. Duangthai; G. A. Webb 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 351 KB

## Abstract INDO parameterized calculations of ^n^__J__(^19^F^15^N) are reported where __n__=1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated resul

DFT calculations of 31P spin–spin coupli
DFT calculations of 31P spin–spin coupling constants and chemical shift in dioxaphosphorinanes
✍ Magdalena Pecul; Mateusz Urbańczyk; Artur Wodyński; Michał Jaszuński 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 147 KB

## Abstract One‐bond heteronuclear spin‐spin coupling constants ^1^__J__~PX~ (XH, 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