Table 7.
Interaction energies between protonated aflatoxin B1 (AFB1) and O=C(CH3)2. A3-O=C(CH3)2 (AFB1O13O12-H+∙∙∙O=C(CH3)2), A4-O=C(CH3)2 AFB1O12-H+∙∙∙O=C(CH3)2), A6-O=C(CH3)2 (AFB1O13-H+∙∙∙O=C(CH3)2) and A7-O=C(CH3)2 AFB1O12O13-H+∙∙∙O=C(CH3)2).
| Phase | Structure/Stability | A3-O=C(CH3)2 | A4-O=C(CH3)2 | A6-O=C(CH3)2 | A7-O=C(CH3)2 |
|---|---|---|---|---|---|
| Gas | Structure energy (kcal/mol) | −815,867.5 | −815,867.3 | −815,862.2 | −815,865.0 |
| Interaction energy (kcal/mol) | −14.0 | −18.9 | −22.1 | −16.6 | |
| Water | Structure energy (kcal/mol) | −815,908.0 | −815,910.0 | −815,905.2 | −815,903.0 |
| Interaction energy (kcal/mol) | −5.2 | −7.3 | −11.4 | −5.4 |