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. 2021 May 3;27(31):8159–8167. doi: 10.1002/chem.202100938

Table 3.

TD‐DFT calculated transitions (toluene) of 1 (CAM‐B3LYP/6‐31G*).

FC‐Sn

E[eV] (E[nm])

f

Contribution >10 %

Λ

S1

3.71 (334)

0.102

HOMO ‐> LUMO (86 %)

0.42

S2

4.27 (290)

0.004

H‐2 ‐> LUMO (12 %) H‐1 ‐> LUMO (76 %)

0.33

S3

4.53 (274)

0.013

H‐2 ‐> LUMO (82 %) H‐1 ‐> LUMO (13 %)

0.32

S4

4.61 (269)

0.014

H‐4 ‐> LUMO (11 %) H‐3 ‐> LUMO (73 %)

0.36

S5

4.96 (250)

0.006

H‐4 ‐> LUMO (76 %) H‐3 ‐> LUMO (10 %)

0.30