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

Table 4

The results of NBO analysis for the X-pyridazine⋯(HF)_n (𝑛=1,2) complexes at the HF/6-311++G(d,p) level of theory.

	Complex 1			Complex 2			Complex 3
	𝐸^2	lpN	σ * HF (× 10^2)	𝐸^2	lpN	σ * HF (×10^2)	𝐸^2	lpN	σ * HF (×10^2)
N(CH3)2	34.16, 30.47	1.911, 1.914	4.509, 5.030	39.48	1.904	5.767	42.41	1.902	6.166
NHCH3	33.46, 29.71	1.912, 1.915	4.395, 4.934	38.66	1.906	5.651	41.79	1.903	6.087
NH2	32.52, 28.72	1.913, 1.917	4.236, 4.793	37.35	1.908	5.438	40.05	1.905	5.838
CH3	28.59, 27.95	1.919, 1.920	4.148, 4.239	36.07	1.911	5.289	36.44	1.910	5.333
C2H5	28.94, 28.42	1.919, 1.919	4.213, 4.288	36.62	1.910	5.394	36.91	1.910	5.399
OCH3	29.60, 27.51	1.917, 1.920	5.604, 5.946	35.08	1.912	5.101	37.70	1.900	5.503
OH	29.01, 25.99	1.918, 1.921	3.859, 4.286	34.39	1.912	5.031	36.12	1.910	5.273
H	26.79, 26.73	1.921, 1.921	3.982, 3.982	34.69	1.912	5.093	34.69	1.912	5.093
OF	25.44, 23.61	1.922, 1.924	4.931, 5.238	30.95	1.918	4.520	32.49	1.915	4.760
CN	22.58, 22.52	1.928, 1.926	3.348, 3.352	28.57	1.919	4.200	29.04	1.921	4.259
NO2	21.48, 21.68	1.929, 1.928	4.566, 4.556	27.26	1.922	3.993	27.64	1.922	4.041
F	25.50, 23.92	1.922, 1.925	3.533, 3.785	30.95	1.918	4.520	32.63	1.914	4.774
Br	25.29, 24.36	1.923, 1.923	3.622, 3.757	31.14	1.915	4.575	32.23	1.916	4.723
Cl	25.36, 24.28	1.923, 1.923	3.602, 3.763	31.16	1.916	4.570	32.40	1.915	4.745

The 𝐸² values are in kcal mol⁻¹. The bold and italicized values correspond to the N₁⋯H and N₂⋯H bonds, respectively.