Table 1.

Main vertical excitation energies (ΔE), absorption wavelengths (λ) Oscillator Strengths (f) and Transitions (Molecular Orbital contribution in %) for the studied compounds in benzene solvent, computed at the M06/6 − 31 + G * level of theory.

Compound	Excited State	λtheo (nm)	ΔE (eV)	f	λexp (nm)	Transitions d
MgTPP	S1 (S’1)	559	2.22	0.008	607 a	H → L, 54% (H → L + 1, 54%)
	S2 (S’2)	404	3.07	1.739	428 a	H − 1 → L, 44% (H − 1 → L + 1, 44%)
	T1 (T’1)	831	1.49	0	794 c	H → L, 83% (H → L + 1, 83%)
	T2 (T’2)	630	1.97	0		H − 1→L, 84% (H − 1 → L + 1, 84%)
ZnTPP	S1 (S’1)	561	2.21	0.038	593 a	H → L, 50% (H → L + 1, 50%)
	S2 (S’2)	412	3.01	1.699	424 a	H − 1 → L + 1, 47% (H − 1 → L, 47%)
	T1 (T’1)	812	1.53	0	778 c	H → L, 70% (H → L + 1, 70%)
	T2 (T’2)	626	1.98	0		H − 1 → L, 82% (H − 1 → L + 1, 82%)
CdTPP	S1 (S’1)	549	2.26	0.013	617 a	H → L, 54% (H → L + 1, 54%)
	S2 (S’2)	397	3.12	1.670	437 a	H − 1 → L+1, 59% (H − 1 → L, 59%)
	T1 (T’1)	846	1.46	0	814 c	H → L, 52% (H → L + 1, 52%)
	T2 (T’2)	619	2.00	0		H − 1 → L, 85% (H – 1 → L + 1, 85%)
PdTPP	S1 (S’1)	537	2.31	0.032	553 b	H → L, 48% (H → L + 1, 48%)
	S2 (S’2)	409	3.03	1.519	407 b	H − 1 → L, 59% (H − 1 → L + 1, 59%)
	T1 (T’1)	758	1.63	0		H → L, 78% (H → L + 1, 78%)
	T2 (T’2)	597	2.07	0		H − 1 → L, 84% ( H − 1 → L + 1, 84%)

^a [33]; ^b [34] in CHCl₃; ^c [35]; ^d only the major contribution is reported.