Table 1 Summary of fitted lifetimes and associated 1σ uncertainties for all six molecules when excited by 267 nm in hexane solution

From: Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules

 

τ1 (ps)

τ2 (ps)

τ3(ns)

S3 min

S2 min

Barrier to S1/S0 MECI (eV)

SOC at S1/T2 MECP (cm−1)

Isoquinoline

2.8 ± 0.1

22 ± 1

>50

No

No

0.06

0.02

Quinoline

2.8 ± 0.1

39 ± 1

>50

No

No

0.09

6.92

Quinazoline

11.2 ± 0.3

167 ± 1

>50

Yes

Yes

0.29 and 0.50

4.93

Quinoxaline

4.8 ± 0.4

57 ± 1

>50

No

No

0.51

8.68

1,6-naphthyridine

4.0 ± 0.3

37 ± 1

>50

No

No

0.1 and 0.16

3.47 and 9.43

1,8-naphthyridine

5.2 ± 0.3

61 ± 2

>50

No

No

0.25

6.31

  1. Also included is a summary of the theoretically determined key parameters of the electronic structures which help rationalise the τ1 and τ2 lifetimes. This includes the presence of energy minima on the S3 and S2 electronic states, the energy barrier for accessing the S1/S0 minimum energy conical intersection (MECI) and the value of the spin–orbit coupling at the S1/T2 minimum energy crossing point (MECP). For further details see text.
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