Table 2 S0→S1 excitation properties of TOT oligomers

From: Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

 

N

Energy (eV)

Wavelength (nm)

Oscillator strength

HOMO–LUMO gap (eV)

2

2

1.598

776

0.237

(0.119)

4.136

 

4

1.440

861

0.599

(0.150)

3.783

 

6

1.349

919

0.986

(0.164)

3.621

 

8

1.296

957

1.400

(0.175)

3.537

 

10

1.262

983

1.828

(0.183)

3.487

 

20

1.188

1044

  

3.436

 

30

1.155

1073

  

3.424

 

40

1.146

1082

  

3.418

 

50

1.145

1083

  

3.417

 

60

1.145

1083

  

3.417

3

2

1.245

996

0.174

(0.087)

3.750

 

4

1.097

1130

0.434

(0.109)

3.376

 

6

1.007

1231

0.717

(0.120)

3.201

 

8

0.953

1301

1.023

(0.128)

3.106

 

10

0.919

1349

1.343

(0.134)

3.049

 

20

0.845

1468

  

2.986

 

30

0.822

1508

  

2.973

 

40

0.812

1526

  

2.967

 

50

0.812

1527

  

2.967

 

60

0.811

1528

  

2.967

  1. Excitation energies, wavelengths, oscillator strengths, and HOMO–LUMO gaps of 1D stacked 2 and 3 were obtained by quantum chemical calculations. N is the number of molecules. Oscillator strengths per molecule are shown in parentheses
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