Table 3.
Net electron transfer between fragments from ECDA for clusters studied with DFT/3BLYP method and 631 G (d) basis.
| Cluster | Net Electron Transfer Frag 1→2 | Net Electron Transfer Frag 2→1 | Net Electrons Obtained by Frag 2 |
|---|---|---|---|
| QNOL1 | 0.0762 | 0.0492 | 0.0270 |
| QNOL2 | 0.0677 | 0.0308 | 0.0369 |
| QNOL3 | 0.0023 | 0.0384 | -0.0361 |
| QNOL4 | 0.0030 | 0.0414 | -0.0385 |
| CNOL2 | 0.0607 | 0.0323 | 0.0284 |
| CNOL3 | 0.0608 | 0.0323 | 0.0285 |
| CNOL4 | 0.0031 | 0.0437 | -0.0405 |
| QNAZ2 | 0.0626 | 0.0305 | 0.0321 |
| QNAZ3 | 0.0562 | 0.0292 | 0.0270 |
| QNAZ4 | 0.0033 | 0.0470 | -0.0437 |
| QNOX2 | 0.0612 | 0.0328 | 0.0284 |
| QNOX3 | 0.0635 | 0.0351 | 0.0284 |
| QNOX4 | 0.0601 | 0.0317 | 0.0284 |
The figures in bold are significant in the discussion, so they were segregated for easy visualizing.