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33645032958
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note
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NICS is technically not an experimental measure, but because the calculations that give NICS values also give chemical shifts that can be compared to experimental shifts, relationships between calculated and experimental chemical shifts also allow the assessment of the quality of the NICS values.
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47
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33645019037
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note
-
The NICS values reported in Table 4 are averaged values. A reviewer expressed concern that NICS calculated 1 A above the plane of the ring could feel effects from the opposing ring system, but the unaveraged NICS values 1 Å above the plane of the ring, see the Supporting Information, show very little deviation, so interaction with the opposing ring system, if it occurs, is slight. We also report the NICS values in the plane of the ring for 2 and for 3 for comparison in the Supporting Information.
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48
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