Table 3.

The calculated UV–vis parameters: maximum wavelength (λ_max), excitation energy (E_e), oscillator strength (f), and major contributions of all studied systems.

System	λmax (nm)	Ee (eV)	f	Major contributions
C19Ti	542.10	2.287	0.0139	H-1 → L (88.2%), H-3 → L + 2 (2.6%), H → L + 5 (2.1%)
C19Ti-F	447.93	2.768	0.0419	H → L (64.3%), H → L + 7 (14.6%), H → L + 4 (7.0%)
C19Cr	456.30	2.717	0.0195	H-3 → L(36.8%), H-2 → L + 1 (13.5%), H-1 → L (13.3%)
C19Cr-F	522.13	2.375	0.0142	H-1 → L + 8(12.8%), H-1 → L + 5(11.3%), H-1 → L + 2(10.3%)
C19Fe	530.30	2.338	0.0021	H → L + 7(28.6%), H → L (18.4%), H-5 → L (9.7%)
C19Fe-F	537.93	2.305	0.0113	H-2 → L + 2(16.4%), H-2 → L (7.0%), H-2 → L + 1 (6.3%)
C19Ni1	805.15	1.540	0.0084	H → L + 1 (82.1%), H-2 → L (7.2%), H-4 → L + 1 (2.2%)
C19Ni2	480.72	2.579	0.0051	H-1 → L + 3 (31.9%), H-1 → L + 2 (20.0%), H-8 → L (11.9%)
C19Ni-F1	848.59	1.461	0.0197	H → L + 2 (66.8%), H → L + 1 (20.7%), H → L (2.4%)
C19Ni-F2	500.82	2.476	0.0113	H → L (37.6%), H → L + 5 (12.5%), H → L + 1 (12.0%)
C19Zn	458.76	2.703	0.0305	H-1 → L + 1 (40.0%), H-2 → L (40.0%), H-6 → L (5.3%)
C19Zn-F	458.10	2.706	0.0428	H-1 → L + 1 (32.0%), H-2 → L (29.3%), H-1 → L (5.4%)

¹Peak no. 1.

²Peak no. 2.