Table 2.

Reactivity indexes $\Delta {\omega }_i^{\left(NBO\right)}$ (a.u.) of the NBOs of the reagent leading to the TSs (TSIC and TSOC). Partial occupations and orbital energies have also been included. The bold values are the most remarkable.

Level	NBO	Occupancy	Energy (a.u.)	$\Delta {\omega }_i^{\left(NBO\right)}$(a.u.)	Type
35	20	1.9909	-0.3678	0.0041	BD C17–O18
36	36	1.8035	-0.3126	0.0003	LP O16
37	3	1.9461	-0.2640	-0.0082	BD C1–C4
38	38	1.8460	-0.2411	-0.0043	LP O18
39	206	0.2062	0.0214	0.0020	BD C17–O18
40	189	0.0416	0.0503	0.0055	BD C1–C4
41	203	0.0269	0.2694	0.0001	BD C13–O16
42	191	0.0086	0.3346	0.0000	BD C2–C3
43	207	0.0628	0.3706	-0.0002	BD C17–C19
44	204	0.1065	0.3711	-0.0006	BD O16–C17
45	200	0.0147	0.3882	0.0000	BD C10–C13
46	187	0.0129	0.3906	0.0008	BD C1–C2
47	193	0.0232	0.3943	-0.0003	BD C2–C10
48	194	0.0041	0.3984	0.0007	BD C3–C4