Table 4.
Measured H-bond lengths, H-bond electron densities, and H-bond binding energy from AIMs analysis of all clusters studied with DFT/B3LYP method and 631-G (d) basis set.
| Clusters | Identified H-bonds |
CPS number | Bond length (Å) | Density (A.U) | H-Bond B.E (KCAL/MOL) |
|---|---|---|---|---|---|
| QNOL1 | O18 – H13 | 26 | 2.42 | 0.12 | -26.23 |
| N16 – H19 | 34 | 1.98 | 0.30 | -65.36 | |
| QNOL2 | N17 – H20 | 26 | 1.98 | 0.29 | -64.02 |
| QNOL3 | O18 – H7 | 32 | 2.39 | 0.13 | -28.15 |
| QNOL4 | O18 – H8 | 27 | 2.49 | 0.82 | -181.13 |
| O18 – H6 | 36 | 2.55 | 0.10 | -21.70 | |
| CNOL2 | N16 – H19 | 28 | 2.01 | 0.27 | -60.43 |
| O17 – H14 | 38 | 2.58 | 0.90 | -200.12 | |
| CNOL3 | O17 – H14 | 25 | 2.58 | 0.90 | -199.76 |
| N16 – H19 | 35 | 2.00 | 0.27 | -60.58 | |
| CNOL4 | O17 – H7 | 26 | 2.44 | 0.85 | -189.46 |
| O17 – H9 | 35 | 2.54 | 0.11 | -23.48 | |
| QNAZ2 | N15 – H19 | 29 | 2.01 | 0.27 | -60.02 |
| QNAZ3 | O17 – H16 | 26 | 2.64 | 0.80 | -178.61 |
| N14 – H19 | 36 | 2.06 | 0.24 | -53.51 | |
| QNAZ4 | O17 – H7 | 25 | 2.50 | 0.80 | -176.65 |
| O17 – H9 | 34 | 2.57 | 0.11 | -22.79 | |
| QNOX2 | O14 – H18 | 28 | 2.61 | 0.27 | -58.82 |
| N13 – H16 | 34 | 2.01 | 0.87 | -193.09 | |
| QNOX3 | N16 – H18 | 25 | 2.02 | 0.27 | -58.71 |
| O17 – H14 | 29 | 2.61 | 0.87 | -192.76 | |
| QNOX4 | O14 – H8 | 22 | 2.41 | 0.12 | -26.63 |
| N19 – HI6 | 32 | 2.01 | 0.28 | -60.74 |
The figures in bold are significant in the discussion, so they were segregated for easy visualizing.