Table 3 Optoelectronic properties of the allicin and its complexes with C₂₄, B₁₂N₁₂, and Al₁₂N₁₂ in the water phase.

From: Computational study of the therapeutic properties of allicin and its nanocomplexes using DFT and molecular docking techniques

Compound

E/eV

λmax/nm

f

ε

Allicin

6.78

182.90

0.2001

37202.2

7.14

173.73

0.1594

30993.3

7.23

171.54

0.1506

27856.4

5.42

228.75

0.1393

25980.6

6.58

188.53

0.1390

25789.5

6.29

197.16

0.1332

25123.2

Allicin/C24

4.44

279.41

0.3504

70925.3

3.97

296.22

0.2137

43685.4

4.99

248.70

0.2009

40905.2

4.718

312.20

0.1982

40175.5

Allicin/B₁₂N₁₂

6.18

200.64

0.2519

72688.5

6.40

193.70

0.2269

64908.9

Allicin/Al₁₂N₁₂

5.07

244.58

0.2736

104634.5

5.02

247.55

0.1876

71758.9