Theoretical models of directional proton molecular transport.
The important topic of proton transport through molecular wires is usually associated with the Grotthuss mechanism. In this paper we propose an alternative conductor based on chains of lone pairs. B3LYP/6-31+G** and PW91 DFT calculations on model compounds (1,2,3,4-tetrasubstituted benzenes) show that these compounds could play the role of proton conductors.
Alkorta
Ibon
I
Instituto de Química Médica (CSIC), Juan de la Cierva 3, E-28006, Madrid, Spain.
Elguero
José
J
D008962:Models, Theoretical; D011522:Protons
D011522:Protons