Table 2. σC1–C2 and σC1–C6 NLMO contributions to the σ11 shielding component, and σC1–H NLMO contributions to the σ22 component of the σ para term of the C1 shielding tensor for benzene and NO2–benzene (ppm). ortho (o-), meta (m-), and para (p-) is the C1 position relative to R.
| NLMO | R |
|||
| H | o-NO2 | m-NO2 | p-NO2 | |
| σC1–C2 | –131.60 | –116.49 | –129.70 | –136.54 |
| σC1–C6 | –131.60 | –133.87 | –131.77 | –136.54 |
| σC1–H | –140.42 | –144.75 | –142.82 | –152.35 |