β−-Decay effect on the proton movement in the pyridine–pyrrole hydrogen-bonded system

The potential-energy curves for the movement of proton along the hydrogen-bond direction were calculated for the parent and cations produced from the β^? decay of pyridine-pyrrole labeled by tritium (³H) or carbon-14(¹⁴C). For all cations the double minimum potential is predicted to be formed, and the activation energy for the proton transfer from one well to the other is about 10.0 kcal/mol, which is much lower than that in the (NH₂? H? NH₂)⁺ ion. A positional effect of nuclear transformation is scarcely expected in ³H β^? decay, whereas a slight positional effect may be expected in ¹⁴C β^? decay.