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Jan Jensen added Delta_sigma_i__1_circ__.tex
almost 9 years ago
Commit id: 129895e7210b2d0e78d5c5f11c37b07f46206435
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$\Delta\sigma^i_{1^\circ HB}$ is computed as the change in chemical shielding of the corresponding atom in N-methyl acetamide (NMA) due to the amide proton hydrogen bonding to another NMA, a methanol, or an acetate molecule (Figure 2). For $\Delta\sigma^i_{1^\circ HB}$ CA is defined as the methyl C bonded to N in the H donating NMA molecule and HA is taken as the average of the H chemical shielding values for that methyl group. $\Delta\sigma^i_{2^\circ HB}$ is the change in chemical shielding of an atom in NMA due to the carbonyl oxygen hydrogen bonding to another NMA molecule. These values are taken from the same NMA dimer calculations used to compute (Figure 2a). For $\Delta\sigma^i_{2^\circ HB}$ CA is defined at the methyl C bonded to C’ in the H accepting NMA molecule and HA is taken as the average of the H chemical shielding values for that methyl group. The range of bond lengths and angles considered is described in Section 3.3.
