Table 2 Electron transfer kinetics and β-LUMO partition

From: Resolving orbital pathways for intermolecular electron transfer

Compound

kBET, TiO2 (×104 s−1)a

kBET, CS (s−1)b,c

kIET (×104 M−1 s−1)b

Heteroatom contribution to β-LUMO, cA,Xd

O-Me

4.8

1.1

0.65

0.051

S-Me

2.2

2.7

5.6

0.096

Se-Me

0.44

1.9

44

0.121

S-Ar

0.080

3.0

1.8

0.015

Se-Ar

0.092

3.4

1.6

0.018

  1. aSaponified catalysts adsorbed to TiO2 thin films
  2. bSaponified catalysts anchored to SnO2–TiO2 core-shell thin films
  3. cModeled with the KWW function, β fixed to 0.3
  4. dCalculated from DFT models using a Hirshfeld partition of the MO density and expressed as a fraction of unity
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