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Issue 16, 2006
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Theoretical models of directional proton molecular transport

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Abstract

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.

Graphical abstract: Theoretical models of directional proton molecular transport

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Publication details

The article was received on 02 Jun 2006, accepted on 23 Jun 2006 and first published on 13 Jul 2006


Article type: Paper
DOI: 10.1039/B607871K
Citation: Org. Biomol. Chem., 2006,4, 3096-3101
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    Theoretical models of directional proton molecular transport

    I. Alkorta and J. Elguero, Org. Biomol. Chem., 2006, 4, 3096
    DOI: 10.1039/B607871K

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