Research Article
The NHF Interactions in the X-Pyridazine Complexes: Substituent Effects and Energy Components
Table 6
SAPT interaction energy decomposition (in kcalβmolβ1) for the complexes 2 and 3.
| | Complex 2 | Complex 3 | | | | | | | | | | | |
| N(CH3)2 | β25.53 | β17.74 | 34.24 | β5.16 | β14.18 | β26.21 | β18.48 | 35.29 | β5.27 | β14.67 | NHCH3 | β25.15 | β17.41 | 33.69 | β5.08 | β13.94 | β25.93 | β18.29 | 35.00 | β5.22 | β14.45 | NH2 | β24.34 | β16.81 | 32.71 | β4.95 | β13.39 | β25.16 | β17.66 | 33.94 | β5.09 | β13.97 | CH3 | β23.5 | β16.35 | 31.87 | β4.84 | β12.83 | β23.51 | β16.40 | 31.90 | β4.84 | β12.84 | C2H5 | β23.73 | β16.53 | 32.16 | β4.88 | β12.98 | β23.75 | β16.59 | 32.23 | β4.88 | β13.00 | OCH3 | β22.95 | β15.86 | 31.01 | β4.75 | β12.55 | β23.99 | β16.83 | 32.64 | β4.94 | β13.11 | OH | β22.62 | β15.72 | 30.90 | β4.74 | β12.19 | β23.08 | β16.16 | 31.54 | β4.80 | β12.51 | H | β22.80 | β14.89 | 29.63 | β4.06 | β12.12 | β22.70 | β15.73 | 30.81 | β4.69 | β12.31 | OF | β20.06 | β14.07 | 27.96 | β4.41 | β10.59 | β21.04 | β14.78 | 29.27 | β4.54 | β11.09 | CN | β18.92 | β13.48 | 26.85 | β4.28 | β9.84 | β19.37 | β13.65 | 27.22 | β4.31 | β10.11 | NO2 | β18.05 | β12.92 | 25.87 | β4.17 | β9.28 | β18.64 | β13.06 | 26.27 | β4.20 | β9.62 | F | β20.35 | β14.27 | 28.35 | β4.43 | β10.71 | β21.13 | β14.84 | 29.39 | β4.54 | β11.12 | Cl | β20.52 | β14.49 | 28.57 | β4.48 | β10.93 | β21.13 | β14.84 | 29.29 | β4.55 | β11.23 |
|
|
All energies are in kcal molβ1. .
|