Table 2 Comparison of experimental and calculated absorbance and fluorescence emission band at the TDDFT/B3LYP /6–311 + G (d, p) level (unit is eV).

From: Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution

 

Electronic Absorption

Fluorescence Emission

Theoretical data

Experimental dataa

Theoretical data

Experimental dataa

1-HAQ

2.96

3.06

2.37/2.06

2.48/2.10

1,4-DHAQ

2.63

2.61

2.17/2.02

2.22

1,5-DHAQ

2.85

2.90

2.44/2.02

2.10

1,8-DHAQ

2.84

2.89

2.41/2.02

2.42/ 2.10

AAAQb

2.83

3.00

2.30

—

CAAQ

2.89

3.15

2.34/1.87

2.43/1.95

DCAQ

2.94

3.18

2.34/1.88

2.42/1.95

TFAQ

2.97

3.24

2.39/1.91

1.91

  1. aThe experiment data was adapted from ref.42. bThe data used for AAAQ is HAAQ (1-heptanoylamino AQ) to simplify calculation.
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