Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds

Calculations of the orbital diamagnetic

Calculations of the orbital diamagnetic contribution to nuclear spin-spin coupling constants for molecules with multiple bonds

✍ Richard E. Overill; Victor R. Saunders 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 290 KB

Ab initio SCF and Cl calculations of the orbital diama:gwtic contribution to nuclear spin-spin coupling constants ha\c been performed for a series of moicculcs containinp multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and gc