Table 4. IQA energy decomposition of the selected diatomic interactions obtained at the MP2/6-311 + G(d,p) level of theory for the crystal monomers of [Ni(L ^I,II)₂] and [Cu(L ^I,II)₂].

ΔE _int = ΔE _Coulomb + ΔE _XC, where ΔE _int is the overall diatomic interaction energy, ΔE _Coulomb is the Coulomb constituent and ΔE _XC is the exchange-correlation contribution (Blanco et al., 2005 ▸).

	d(A⋯B) (Å)	ΔE int AB (kcal mol−1)	ΔE Coulomb (kcal mol−1)	ΔE XC (kcal mol−1)
[Ni(L I)2]
Ni⋯H (magenta dashed line)	2.885	−11.36	−10.00	−1.36
O⋯H (grey dashed line)	2.247	−5.89	1.34	−7.23
O⋯H (cyan dashed line)	2.660	8.90	11.59	−2.70
C⋯H (yellow dashed line)	3.033	−6.99	−6.41	−0.58
[Cu(L I)2]
Cu⋯H (magenta dashed line)	3.065	−14.16	−13.30	−0.86
O⋯H (grey dashed line)	2.309	−4.24	2.15	−6.39
O⋯H (cyan dashed line)	2.671	10.60	13.46	−2.86
C⋯H (yellow dashed line)	3.118	−7.61	−7.21	−0.40
[Ni(L II)2]
Ni⋯H (magenta dashed line)	2.901	−11.77	−10.44	−1.33
Ni⋯H (green dashed line)	2.975	0.52	0.65	−0.13
O⋯H (grey dashed line)	2.186	−6.84	1.34	−8.17
O⋯H (cyan dashed line)	2.696	9.53	11.93	−2.40
C⋯H (yellow dashed line)	3.138	−7.10	−6.71	−0.40
[Cu(L II)2]
Cu⋯H (magenta dashed line)	3.015	−14.67	−14.22	−0.44
Cu⋯H (green dashed line)	3.017	−8.81	−8.69	−0.13
O⋯H (grey dashed line)	2.295	5.01	11.06	−6.05
O⋯H (cyan dashed line)	2.454	10.52	14.85	−4.63
C⋯H (yellow dashed line)	3.033	−9.68	−9.55	−0.13