Table 2. Hydrogen-Bonding Interactions (Å) for the Complexes of L with Fluoride and Sulfate Calculated with DFT at the M06-2X/6-31G(d,p) Level of Theory.
| [LF]− |
[L(SO4)]2– |
||
|---|---|---|---|
| D–H···A | D···A (Å) | D–H···A | D···A (Å) |
| N20–H···F | 2.831 | N22–H···O78 | 2.906 |
| N31–H···F | 2.710 | N31–H···O78 | 2.729 |
| N22–H···F | 2.817 | N20–H···O79 | 2.899 |
| N33–H···F | 2.720 | N29–H···O79 | 2.729 |
| N24–H···F | 2.852 | N24–H···O80 | 2.903 |
| N29–H···F | 2.692 | N33–H···O80 | 2.728 |