Table 2 Energies of S1, T1, T2, energy gaps between S1 and T1/T2 states (in eV) and SOC (cm-1) of PAHs

From: Efficient intersystem crossing and tunable ultralong organic room-temperature phosphorescence via doping polyvinylpyrrolidone with polyaromatic hydrocarbons

 

S1

T1

T2

∆E(S1→T1)

∆E(S1→T2)

SOC(S1→T1)

SOC(S1→T2)

BecPh

3.71

2.52

3.11

1.19

0.60

0.03

0.00

BePh

3.79

2.49

3.24

1.30

0.55

0.03

0.00

FlAn

3.39

2.37

2.63

1.02

0.76

0.01

0.00

Py

3.72

2.12

3.46

1.60

0.26

0.00

0.04

BeAn

3.40

2.05

3.04

1.35

0.36

0.01

0.04

Pi

3.60

2.48

2.95

1.12

0.65

0.04

0.00

BeTe

3.43

2.24

3.09

1.19

0.34

0.03

0.00

DBeCh

3.58

2.41

3.12

1.17

0.46

0.02

0.00

BePe

3.28

2.03

3.03

1.25

0.25

0.00

0.05

Co

3.23

2.33

2.97

0.90

0.26

0.04

0.00

  1. B3LYP/6-31 G* and TD-B3LYP/6-31 G*.
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