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Vibrational Quantum Olfaction

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Kryptur Research presents DFT vibrational analysis, WKB tunneling through the HCN elimination barrier, and IETS fingerprints linking benzaldehyde and hydrogen cyanide in almond cyanide biology.

HCN barrier
20
kcal/mol · quartic elimination profile
Tunnel half-life
26 ps
vs. 257 ps classical at 300 K
IETS peak ΔV
1.2 meV
Benzaldehyde vs. HCN · 10 cm⁻¹ separation
Tunnel enhancement
~10×
k = 2.69×10⁻² s⁻¹ corrected rate

Research highlights

Simulated IETS dI/dV spectra — benzaldehyde, HCN, control

Figure 1
Combination band vs. C≡N stretch
SpectroscopyOlfaction

Peak region zoom — indistinguishable olfactory activation

Figure 2
ΔV = 0.002 V ≡ 1.2 meV
BenzaldehydeHCN
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Results & figures

Table 1. IETS peak voltages and frequency separation
MoleculeVibrationIETS Peak (V)
BenzaldehydeCombination band (2080 cm⁻¹)0.257
HCNC≡N stretch (2090 cm⁻¹)0.259
Peak separationΔV = 0.002 V1.2 meV (10 cm⁻¹)
Table 2. HCN elimination kinetics at 300 K
ModelRate (s⁻¹)Half-life
Classical (TST)2.69×10⁻³257 ps
WKB tunnel-corrected2.69×10⁻²26 ps
Simulated inelastic electron tunnelling spectrum for benzaldehyde, HCN, and control mode
Figure 1. Simulated IETS spectrum (dI/dV) for benzaldehyde (combination band, 2080 cm⁻¹), HCN (C≡N stretch, 2090 cm⁻¹), and a control mode (1500 cm⁻¹). Vertical dashed lines mark vibrational onsets.
Detailed IETS comparison for benzaldehyde and HCN in the vibrational peak region
Figure 2. Detailed IETS comparison in the ~2080 cm⁻¹ region. The 1.2 meV separation lies within typical experimental linewidths, supporting indistinguishable olfactory activation.

Full paper, dashboard & data

Research Paper: https://doi.org/10.5281/zenodo.20691555 · Open access · Zius Quantum R&D Center · Kryptur OU

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