Table 4. Topological parameter values of the electron density [ρ(r), a.u] and of its Laplacian [∇²ρ(r), a.u] at the C⋯N and C⋯C bond critical points of the TSs associated with the 1 + 2a and 1 + 2b HDA reactions.

Structures	CP1 (C–N)		CP2 (C–C)
TSs	ρ	∇ 2 ρ(r)	ρ	∇ 2 ρ(r)
1 + 2a
TS1-on	0.03260	0.07678	0.06777	0.03531
TS1-ox	0.04176	0.08323	0.06913	0.03437
TS1-mn	0.07895	0.08318	0.04186	0.04723
TS1-mx	0.06526	0.08935	0.05219	0.04742
1 + 2b
TS2-on	0.05445	0.08699	0.06551	0.03885
TS2-mx	0.05490	0.08523	0.06574	0.04036
TS2-mn	0.07193	0.08940	0.04343	0.05074
TS2-mx	0.06613	0.09253	0.04374	0.04976