Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)₂Ru(H₃Imbzim)](ClO₄)₂·2H₂O

Table 2

Electronic transitions computed at the level of time-dependent density functional theory for [(bpy)₂Ru(H₃Imbzim)]⁺² complex.

Electronic states	Excitation energy (eV)	Wavelength (nm)	Oscillator strength	Types of transition		Nature of transition Assignment
01	2.5529	485.67	0.2010	166→168	−0.41477	MLCT
				167→168	0.47766	MLCT
02	2.8490	435.19	0.1570	163→169	−0.28104	MLCT
				164→169	0.34023	MLCT
				165→169	−0.29161	Mixed
				167→169	0.30828	LL
03	3.0068	412.35	0.0807	163→168	0.54778	MLCT
				163→169	0.28194	MLCT
04	3.2830	377.66	0.1804	166→170	−0.30132	MLCT
				167→170	0.51815	MLCT
05	3.4396	360.46	0.2244	164→170	0.35197	MLCT
				165→170	−0.26725	MLCT
				166→170	0.42918	MLCT
				167→170	0.25544	LL
06	3.5832	346.01	0.1440	163→170	−0.26963	MLCT
				164→170	−0.28653	MLCT
				165→170	0.31145	MLCT
				166→170	0.36692	MLCT
07	4.3353	286	0.0648	161→170	0.43704	LL
				162→168	0.12355	LL
				162→169	0.21078	LL
				162→170	0.32326	LL
				165→172	0.13110	LL
				165→173	−0.13259	LL
				166→173	−0.10353	LL
				167→175	−0.12937	LL
08	5.2682	235	0.0226	159→171	−0.16029	LL
				159→172	−0.11813	LL
				160→171	0.39092	LL
				161→172	−0.18365	LL
				161→173	0.20017	LL
				161→174	0.25480	LL
				162→173	0.12910	LL
				162→174	0.10284	LL
				163→173	−0.12647	LL
				163→174	−0.12578	LL