Table 2.

NBO Occupancies and Stabilization Energies[Kcal mol⁻¹] Characterizing MIN1, TS1, INT1, TS3 and INT2 Obtained at the M062X/6‐31++G[2d, p] Level of Theory.

Orbital	Occupancy	Delocalization	Stabilization Energy [E2]
MIN1
πC3−C4	1.94404	πC16−O17→π* C16−C18	74.70
πC16−O17	1.85022	πC16−C18→π* C16−O17	135.11
πC16−C18	1.70872	πC16−C18→π* C16−C18	27.69
nO17(1)	1.98709	nO17(1)→π* C16−C18	0.92

TS1
πC3−C4	1.94217	πC16−O17→n* C18(2)	17.52
πC16−O17	1.95246	nO17(2)→n* C18(2)	40.92
nO17(1)	1.98282	nO17(2)→π* C16‐O17	6.63
nO17(2)	1.70659	nC18(1)→π* C16−O17	4.13
n C18(1)	1.77181	n C18(2)→π* C16−O17	3.45
n* C18(2)	0.25350	πC3−C4→n* C18(2)	0.77

INT1
nO17(1)	1.97548	nO17(2)→σ* C13−C16	32.63
nO17(2)	1.86134	nO17(2)→σ* C16−C18	28.66
σC4−C18	1.88190	σC4−C18→π* C16−O17	4.38
πC16−O17	1.99001	σC13−H14→π* C16−O17	4.86
σ* C13−C16	0.07679	σC13−H15→π* C16−O17	3.13
σ* C16−C18	0.06964
π* C16−O17	0.10460

TS3
nO17(1)	1.97793	πC3−C4→n* C18(2)	7.74
nO17(2)	1.82630	πC3−C4→π* C16−O17	0.58
nC18(1)	1.79946	πC16−O17→n* C18(2)	3.55
n* C18(2)	0.21732	nO17(2)→n* C18(2)	8.64
πC3−C4	1.91019	nO17(2)→π* C16−C18	23.29
		nC18(1)→π* C16−O17	4.53
		nC18(2)→π* C16−O17	3.31

INT2
πC16−C18	1.64081	nO17(1)→σ* C16−C18	3.18
π* C16−C18	0.37544	nO17(2)→π* C16−C18	5.64
nO17(1)	1.97647	πC16−C18→π* C16−C18	2.15
nO17(2)	1.83998