A White-Light-Emitting Small Molecule: Synthesis, Crystal Structure, and Optical Properties

Table 2

Calculated and experimental parameters for 1.

Compound	𝜆^aabs	𝜆^aem	Φ^b	𝐸𝑔^c	𝐸(1)^d	𝐸(−1)^d	E HOMO/𝐸^eLUMO	E HOMO/𝐸^fLUMO	𝐸𝑔^g
1	430	457, 574	0.07	2.88	1.34	−1.28	−5.96/−3.08	−5.88/−2.25	2.99

aMeasured in cyclohexane (in nm).
bDetermined with 2 as [29].
cAt absorption maxima (𝐸_𝑔 = 1240/𝜆_max, in eV).
dMeasured in a solution of 0.1 M tetrabutylammonium hexafluorophosphate (TBAPF₆) in dichloromethane versus SCE (in V).
eCalculated from E _HOMO = −4.88 − (E _oxd − E _Fc/Fc+) and E _LUMO = E _HOMO + 𝐸_𝑔 (in eV).
fCalculated by DFT/B3LYP (in eV).
gCalculated by TD-DFT/B3LYP (in eV).