Research Article
The NHF Interactions in the X-Pyridazine Complexes: Substituent Effects and Energy Components
Table 2
The binding energies (−ΔE in kcal mol−1) corrected for BSSE calculated at different levels.
| | Complex 1 | Complex 2 | Complex 3 | | B3LYP | MP2 | PBE1KCIS | B3LYP | MP2 | PBE1KCIS | B3LYP | MP2 | PBE1KCIS |
| N(CH3)2 | 25.75 | 21.90 (23.52) | 26.22 (25.86) | 13.92 | 11.90 (12.81) | 14.19 (14.03) | 14.48 | 11.72 (12.70) | 14.71 (14.49) | NHCH3 | 25.32 | 21.80 (23.23) | 25.81 (25.42) | 13.73 | 12.00 (12.74) | 13.99 (13.82) | 14.31 | 11.82 (12.60) | 14.54 (14.31) | NH2 | 24.51 | 20.30 (22.12) | 25.06 (24.66) | 13.27 | 11.30 (12.14) | 13.55 (13.38) | 13.88 | 11.14 (12.10) | 14.15 (13.91) | CH3 | 22.98 | 19.80 (21.10) | 23.44 (23.07) | 12.80 | 10.90 (11.63) | 13.03 (12.85) | 12.86 | 10.82 (11.50) | 13.08 (12.88) | C2H5 | 23.34 | 19.80 (21.44) | 23.88 (23.64) | 13.01 | 10.90 (11.86) | 13.32 (13.24) | 13.09 | 10.78 (11.80) | 13.40 (13.31) | OCH3 | 23.19 | 19.90 (21.24) | 23.65 (23.31) | 12.61 | 10.90 (11.55) | 12.85 (12.68) | 13.20 | 10.99 (11.70) | 13.43 (13.24) | OH | 22.42 | 19.30 (20.69) | 22.96 (22.67) | 12.29 | 10.60 (11.34) | 12.57 (12.43) | 12.72 | 10.61 (11.30) | 12.98 (12.81) | H | 22.01 | 19.00 (20.28) | 22.45 (22.07) | 12.33 | 10.50 (11.17) | 12.55 (12.35) | 12.33 | 10.50 (11.20) | 12.55 (12.35) | OF | 20.10 | 17.60 (18.89) | 20.70 (20.56) | 10.99 | 9.59 (10.29) | 11.29 (11.21) | 11.56 | 9.82 (10.50) | 11.86 (11.76) | CN | 18.33 | 16.00 (17.10) | 18.76 (18.42) | 10.21 | 8.66 (9.26) | 10.41 (10.22) | 10.43 | 9.03 (9.62) | 10.64 (10.46) | NO2 | 17.59 | 15.50 (16.74) | 18.14 (17.95) | 9.85 | 8.40 (9.04) | 10.10 (9.99) | 10.03 | 8.88 (9.50) | 10.30 (10.19) | F | 20.30 | 17.60 (18.86) | 20.84 (20.57) | 11.20 | 9.65 (10.28) | 11.46 (11.31) | 11.63 | 9.86 (10.50) | 11.89 (11.75) | Br | 20.28 | 17.70 (18.86) | 20.79 (20.42) | 11.16 | 9.63 (10.23) | 11.41 (11.23) | 11.51 | 9.89 (10.50) | 11.75 (11.58) | Cl | 20.29 | 17.70 (18.81) | 20.80 (20.44) | 11.18 | 9.65 (10.22) | 11.43 (11.24) | 11.55 | 9.91 (10.50) | 11.80 (11.61) |
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The data in the parenthesis correspond to the aug-cc-pVDZ basis set.
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