FMO and UV-Vis spectroscopic outcomes of ligand–metal isomers.

Ligand–metal isomers	E HOMO (eV)	E LUMO (eV)	H–L gap (eV)	E excitation (eV)	f o (a.u.)	λ max (nm)
1a	−16.96	−9.34	7.62	3.26	0.01	256
1b	−16.49	−9.21	7.27	4.82	0.23	380
2a	−11.18	−5.26	5.92	3.73	0.03	332
2b	−2.71	4.54	7.26	3.97	0.02	311
3a	−4.26	2.08	6.34	4.96	0.01	249
3b	−3.84	2.61	6.46	2.27	1.03	545
4a	−11.99	−5.21	6.77	2.47	0.01	500
4b	−7.62	−3.78	3.84	2.79	0.01	444