Table 2 The Mulliken atomic charges for selected elements from geometry optimization for the structures shown in Scheme 2
Geometries | CRH | HRH | Oeq | Mo | Ooxo | SMo | Sα | Sβ |
|---|---|---|---|---|---|---|---|---|
a | 0.020 | 0.117 | −0.597 | 0.662 | −0.468 | −0.415 | −0.153 | −0.054 |
b | 0.110 | 0.128 | −0.586 | 0.633 | −0.547 | −0.644 | −0.231 | −0.182 |
c | 0.200 | 0.049 | −0.541 | 0.579 | −0.520 | −0.448 | −0.187 | −0.175 |
d | 0.329 | −0.006 | −0.467 | 0.410 | −0.524 | −0.383 | −0.238 | −0.216 |
e | 0.342 | 0.035 | −0.526 | 0.528 | −0.466 | −0.235 | −0.113 | −0.079 |
f | 0.349 | – | −0.479 | 0.473 | −0.522 | −0.584 | −0.205 | −0.168 |