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Jan Jensen added Delta_sigma_i__RC_is__.tex
almost 9 years ago
Commit id: b9da46aaea76b46000b7579fea29ec5a4703ee9d
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$\Delta \sigma^i_{RC}$ is the effect of ring current on the chemical shielding. Usually this is only significant for proton shift and is thus only calculated for the HA and H(N) protons. The ring current is calculated by a simple point-dipole model equation
$$\Delta \sigma^i_{RC}=iB\frac{1-3 \cos^2(\theta)}{r^3} $$
The model depends on two parameters $i$ and $B$ and the vector $\mathbf{r}$, which is the vector from the proton to the center of the aromatic ring. $\theta$ is the angle between $\mathbf{r}$ and the vector normal to the aromatic ring system. The cut-off for calculating ring current is 8 Å in Procs15 and the value for $i$ and $B$ are xx and xx and taken from Ref xx.
