The N⋯HF Interactions in the X-Pyridazine⋯ (HF)_𝟐 Complexes: Substituent Effects and Energy Components

Table 5

The results of MEP analysis (𝑉_min×10³) and charge transfer (Δ𝑞×10³ in au) calculated from ChelpG charges.

	Complex 1		Complex 2		Complex 3
	𝑉min	Δ𝑞	𝑉min	Δ𝑞	𝑉min	Δ𝑞
N(CH3)2	97	205, 194	103	295	107	309
NHCH3	96	199, 187	101	282	106	293
NH2	94	193, 189	99	283	103	294
CH3	87	189, 195	96	294	97	291
C2H5	88	190, 200	97	292	98	296
OCH3	89	181, 204	98	288	99	295
OH	86	192, 188	92	293	96	295
H	84	194, 195	94	300	94	300
OF	79	182, 182	88	278	89	280
CN	73	175, 185	83	277	82	279
NO2	72	178, 182	81	278	80	270
F	79	186, 181	88	280	89	279
Br	80	213, 163	89	325	90	328
Cl	80	189, 176	89	275	90	285

The bold and italicized values correspond to the charge transfer from N₁ and N₂ atoms to HF unit, respectively.