Table 7.

Computed mixing coefficients (λ), charge transfer (Q) giving NBOs with stabilization energy corresponding to –N–H⋯O interaction in D_1.

NBOs Ωi→Ω*j	Mixing coefficient λi→j	Charge transfer Qi→j	E(2)a kcal/mol
n1(3O)→σ*(20N₋21H)	0.1853	0.03433	28.46
n2(3O)→σ*(20N–21H)	0.0696	0.00969	6.10
n3(3O)→σ*(20N–21H)	0.0266	0.001411	0.45
CR(3O)→σ*(20N–21H)	0.0043	0.000037	0.43
σ(1C–3O)→σ*(20N–21H)	0.0156	0.000488	0.37

Note: Ω_i, Ω_j^∗ = donor, acceptor NBOs, σ^∗ = antibonding orbital, n = lone pair on oxygen atom, CR = core.

^aEnergy of hyperconjugative interaction (stabilization energy).