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Table 4 UV Transition Analysis for the Vertical Excitation experimental and theoretical

From: Synthesis, spectral characterization, and theoretical investigation of the photovoltaic properties of (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1, 3-dione

Phases

Excitation type

Energy/eV

theory

Energy/eV

experiment

Λ(nm)

F

Major contributions (%)

Gas

S0 → S1

2.6172

2. 6472

473.73

0.0047

125 → 131(78.63)

 

128 → 132(15.89)

DMSO

S0 → S1

2.3293

2.3579

532.28

1.0154

129 → 131(46.60)

 

130 → 131(88.33)

Ethanol

S0 → S1

2.6295

2.7608

471.51

0.0347

128 → 131(74.33)

 

130 → 131(2.36)

Water

S0 → S1

2.6308

2.6816

471.29

0.0344

128 → 131(74.27)

 

128 → 132(18.04)