Table 4 Infrared spectroscopy data for allicin and its complexes in the water phase.

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

Compound

Peak No.

Frequency (cm⁻¹)

Relative intensity

Vibration mode

Functional group

Remarks

Allicin

1

1065.53

Strong

Stretching (S = O)

Sulfoxide

Characteristic peak of the sulfoxide bond in allicin.

2

470.02

Medium

Stretching (S-S)

Disulfide

The presence of disulfide bonds.

3

22.01

Weak

Bending

(S-S)

Disulfide

Weak bending vibration of the disulfide bond.

Allicin/C₂₄

1

772.48

Medium

Stretching (S = O)

Sulfoxide

Interaction with C24 affects the S = O vibration.

2

505.51

Medium

Stretching (S-S)

Disulfide

Interaction with C24 modifies S-S vibration.

3

935.97

Strong

Stretching (O-C)

Oxygen-Carbon

Interaction between oxygen in allicin and carbon in C₂₄ nanocage.

Allicin/B₁₂N₁₂

1

907.25

Strong

Stretching (S = O)

Sulfoxide

Similar to allicin, indicating an S = O bond.

2

491.48

Medium

Stretching (S-S)

Disulfide

Stretching vibrations indicate interactions with the nanocage.

3

917.77

Strong

Stretching (O-B)

Oxygen-Boron

Interaction between oxygen in allicin and boron in B₁₂N₁₂ nanocage.

Allicin/Al₁₂N₁₂

1

935.02

Strong

Stretching (S = O)

Sulfoxide

Similar to allicin, indicating an S = O bond.

2

488.90

Medium

Stretching (S-S)

Disulfide

Indicates bending vibrations in the modified environment.

3

586.82

Strong

Stretching (O-Al)

Oxygen-Aluminum

Interaction between oxygen in allicin and aluminum in Al₁₂N₁₂ nanocage.