Table 2. Calculation of Charge Distribution within 2–6.
| comp. | N1a/NH21b | NH21′c/NH1′d | C5 | NH25e/O5f |
|---|---|---|---|---|
| 4 | +0.16g | –0.01 | +0.54 | +0.16 |
| +0.18h | 0.00 | +0.22 | +0.17 | |
| +0.08j | +0.18 | +0.27 | +0.37 | |
| 5 | +0.07 | –0.31 | +0.54 | +0.10 |
| –0.05 | –0.27 | +0.53 | +0.10 | |
| +0.23 | +0.14 | +0.46 | +0.36 | |
| 6 | +0.29 | –0.12 | +0.50 | –0.55 |
| +0.08 | –0.08 | +0.51 | –0.56 | |
| –0.09 | +0.29 | +0.28 | –0.33 | |
| 3 | +0.21 | –0.04 | ||
| +0.20 | 0.09 | |||
| +0.61 | –0.40 | |||
| 2j | –0.1i (NH1) | 0.5 (C2) | 0.1 (NH22) |
a
4–6.
b
3.
c
4 and 6.
d
5.
e
4 and 5.
f
6.
g
HLY.
h
CHelpG.
i
Mulliken.
j
Ref (16). All calculations have been done at the B3LYP/6-311++G(d,p) level of theory (for the geometries optimized at the same level, see the Experimental Section for further technical details).