Electronic structure of hydrogen-bonded imidazole chains. Influence of the proton position

J. L. Brédas*, M. P. Poskin, J. Delhalle, J. M. André, H. Chojnacki

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Scopus citations


We present Hartree-Fock ab initio STO-3G and 4-31G calculations on imidazole monomer and dimer, and STO-3G and pseudopotential band structure calculations on the imidazole hydrogen-bonded infinite chain. The band structure calculations are performed for three different positions of the proton in the hydrogen bond. In this way, we address the problem of the influence of the proton position on the electronic properties of the chain, in particular the band gap. It is shown that the band gap is very large, of the order of 9 eV, and does not depend on the proton position. It is concluded that the conductivity observed along the hydrogen-bonded chains in the imidazole single crystals is protonic in nature and a soliton model for proton transfer along the chains is put forward.

Original languageEnglish (US)
Pages (from-to)5882-5887
Number of pages6
JournalJournal of Physical Chemistry
Issue number24
StatePublished - 1984
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Electronic structure of hydrogen-bonded imidazole chains. Influence of the proton position'. Together they form a unique fingerprint.

Cite this