𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Quantum mechanical calculations of P-C and P-H spin-spin coupling constants in model compounds and in nucleotides

✍ Scribed by Claude Giessner-Prettre; Bernard Pullman

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
1016 KB
Volume
48
Category
Article
ISSN
0022-5193

No coin nor oath required. For personal study only.

✦ Synopsis

Molecular orbital calculations of alp-laG and alp-1H spin-spin coupling constants are carried out for ethyl phosphate taken as model compound for nucleotides. The calculations are in good agreement with the conformational dependence of vicinal PC and PH couplings found experimentally. It is found that the two bonds POC coupling constant is determined essentially by the rotation angle about the PO bond and the four bonds POCCH couplings by the rotation angle about the CC bond. Applications to cyclic nucleotide monophosphates are described.

📜 SIMILAR VOLUMES

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