Table 4.
The change in the electron density distribution between optimized S0 and T1 estimated by calculating the partial atomic charges e using QTAIM using B3LYP/LANL2DZ for Rudcbpy, Rudamidebpy, Ru(2H)dcbpy, and Ru(2CO)dcbpy, and PBE0/LANL2DZ for Rubpy and RudMebpy.
| Complex | S0 | T1 | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Ru | bpy | Xbpy* | 2P | Ph | Ru | bpy | Xbpy* | 2P | Ph* | |
| Rubpy | 0.639 | 0.064 | - | 3.549 | −2.906 | 0.795 | −0.561 | - | 3.733 | −2.722 |
| Rudcbpy | 0.669 | 0.301 | −0.386 | 3.412 | −2.764 | 0.838 | −0.197 | −0.989 | 3.581 | −2.558 |
| Rudamidebpy | 0.669 | 0.119 | 0.661 | 3.411 | −2.777 | 0.845 | −0.386 | 0.081 | 3.574 | −2.583 |
| RudMebpy | 0.626 | −0.011 | 0.289 | 3.601 | −2.969 | 0.806 | −0.573 | −0.353 | 3.763 | −2.782 |
| Ru(2H)dcbpy | 0.474 | 0.123 | −0.275 | 3.339 | −3.075 | 0.625 | −0.257 | −0.399 | 3.408 | −2.972 |
| Ru(2CO)dcbpy | 0.869 | 0.365 | −0.020 | 3.461 | −2.418 | 0.885 | 0.255 | −0.067 | 3.486 | −2.287 |
*
X is the substituent and (Ph) is the phenyl rings for both ligands.