Table 6.
P+ and P- indices, NSED (in e) values for principal atoms of SSBs.
|
SSBO |
SSBM |
SSBP |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| No. | P+ | P- | NSED | P+ | P- | NSED | P+ | P- | NSED |
| N1 | 0.073 | −0.017 | ED≈0 | 0.117 | −0.001 | ED≈0 | 0.101 | −0.002 | ED≈0 |
| N2 | 0.073 | −0.017 | ED≈0 | 0.117 | −0.001 | ED≈0 | 0.101 | −0.002 | ED≈0 |
| N3 | 0.014 | 0.112 | 2.254 | 0.006 | 0.401 | 2.484 | 0.009 | 0.157 | 2.372 |
| N4 | 0.014 | 0.112 | 2.254 | 0.006 | 0.401 | 2.477 | 0.009 | 0.157 | 2.372 |
| O5 | 0.085 | −0.016 | 4.430 | 0.033 | 0.102 | 4.479 | 0.083 | 0.052 | 4.458 |
| O6 | 0.084 | 0.045 | 4.455 | 0.037 | 0.078 | 4.472 | 0.067 | −0.036 | 4.462 |
| O7 | 0.085 | −0.016 | 4.455 | 0.037 | 0.102 | 4.479 | 0.067 | −0.036 | 4.458 |
| O8 | 0.084 | 0.045 | 4.431 | 0.033 | 0.078 | 4.472 | 0.083 | 0.052 | 4.462 |
| C9 | 0.096 | 0.077 | ED≈0 | 0.046 | 0.074 | ED≈0 | 0.091 | −0.018 | ED≈0 |
| C10 | 0.096 | 0.077 | ED≈0 | 0.046 | 0.074 | ED≈0 | 0.091 | 0.018 | ED≈0 |
ED: electron-deficit center.