. 2022 Apr 29;12(21):13135–13153. doi: 10.1039/d2ra01469f

Experimental and theoretical absorption wavelength λ_max/nm, excitation energies E (eV) of compound 3 (HMBPP) using DFT/B3LYP and CAM-B3LYP/6-311++G(d,p).

States no.	Electronic transitions (molecular orbitals involved)	Energy (eV)	Calculated		Oscillatory strength (f)		Percentage contribution of probable transition		Observed λ_max/nm
States no.	Electronic transitions (molecular orbitals involved)	Energy (eV)	B3LYP	CAM/B3LYP	B3LYP	CAM/B3LYP	B3LYP	CAM/B3LYP	Observed λ_max/nm
1	H → L	3.584	298	295	0.231	0.210	50.11	45.52	355
2	H⁻² → L	4.585	260	250	0.151	0.163	2.71	3.66	265
2	H⁻¹ → L	5.548					48.1	39.75

Experimental and theoretical absorption wavelength λmax/nm, excitation energies E (eV) of compound 3 (HMBPP) using DFT/B3LYP and CAM-B3LYP/6-311++G(d,p).