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

Table 6

SAPT interaction energy decomposition (in kcal mol⁻¹) for the complexes 2 and 3.

	Complex 2					Complex 3
	𝐸els	𝐸ind	𝐸exch	𝐸disp	𝐸^SAPTint	𝐸els	𝐸ind	𝐸exch	𝐸disp	𝐸^SAPTint
N(CH3)2	−25.53	−17.74	34.24	−5.16	−14.18	−26.21	−18.48	35.29	−5.27	−14.67
NHCH3	−25.15	−17.41	33.69	−5.08	−13.94	−25.93	−18.29	35.00	−5.22	−14.45
NH2	−24.34	−16.81	32.71	−4.95	−13.39	−25.16	−17.66	33.94	−5.09	−13.97
CH3	−23.5	−16.35	31.87	−4.84	−12.83	−23.51	−16.40	31.90	−4.84	−12.84
C2H5	−23.73	−16.53	32.16	−4.88	−12.98	−23.75	−16.59	32.23	−4.88	−13.00
OCH3	−22.95	−15.86	31.01	−4.75	−12.55	−23.99	−16.83	32.64	−4.94	−13.11
OH	−22.62	−15.72	30.90	−4.74	−12.19	−23.08	−16.16	31.54	−4.80	−12.51
H	−22.80	−14.89	29.63	−4.06	−12.12	−22.70	−15.73	30.81	−4.69	−12.31
OF	−20.06	−14.07	27.96	−4.41	−10.59	−21.04	−14.78	29.27	−4.54	−11.09
CN	−18.92	−13.48	26.85	−4.28	−9.84	−19.37	−13.65	27.22	−4.31	−10.11
NO2	−18.05	−12.92	25.87	−4.17	−9.28	−18.64	−13.06	26.27	−4.20	−9.62
F	−20.35	−14.27	28.35	−4.43	−10.71	−21.13	−14.84	29.39	−4.54	−11.12
Cl	−20.52	−14.49	28.57	−4.48	−10.93	−21.13	−14.84	29.29	−4.55	−11.23

All energies are in kcal mol⁻¹. 𝐸^SAPT_int=𝐸_els+𝐸_ind+𝐸_disp+𝐸_exch.