Table 6.
Calculated BPI values for various intermolecular bonds of all clusters studied with DFT/B3LYP method and 631-G (d) basis set.
| Clusters | Bond type rEF1---rEF2 | BPI |
|---|---|---|
| QNOL1 | N---H | -0.110 |
| QNOL2 | H---O | -0.014 |
| QNOL3 | H---O | 0.055 |
| QNOL4 | H---O | 0.065 |
| CNOL2 | N---H | -0.069 |
| CNOL3 | H---O | -0.011 |
| CNOL4 | H---O | 0.072 |
| QNAZ2 | H---O | 0.076 |
| QNAZ3 | N---H | -0.074 |
| QNAZ4 | H---O | 0.067 |
| QNOX2 | H---O | -0.0003 |
| QNOX3 | H---O | -0.0003 |
| QNOX4 | N---H | -0.090 |
The figures in bold are significant in the discussion, so they were segregated for easy visualizing.