Effect of the heavy atom on the nuclear shielding constant. I. The proton chemical shifts in hydrogen halides
- 15 September 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (6), 3356-3364
- https://doi.org/10.1063/1.1680479
Abstract
The abnormal upfield bias of the protonchemical shift in hydrogen halides, HX, on going from X = F to I is examined theoretically in terms of the third‐order perturbation theory including the spin‐orbit interaction (λL · S). The expression for the new type of shielding constant σ LS is presented in its complete form and in simplified form with the average excitation energy approximation. The numerical calculations using semiempirical SCF wavefunctions predict substantial contribution (51%) of this shielding effect (σ LS ) to the total shielding of the proton in hydrogen iodide.Keywords
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