Quantum interference in polyenes

Yuta Tsuji, Roald Hoffmann, Ramis Movassagh, Supriyo Datta

Research output: Contribution to journalArticlepeer-review

53 Citations (Scopus)


The explicit form of the zeroth Green's function in the Hückel model, approximated by the negative of the inverse of the Hückel matrix, has direct quantum interference consequences for molecular conductance. We derive a set of rules for transmission between two electrodes attached to a polyene, when the molecule is extended by an even number of carbons at either end (transmission unchanged) or by an odd number of carbons at both ends (transmission turned on or annihilated). These prescriptions for the occurrence of quantum interference lead to an unexpected consequence for switches which realize such extension through electrocyclic reactions: for some specific attachment modes the chemically closed ring will be the ON position of the switch. Normally the signs of the entries of the Green's function matrix are assumed to have no physical significance; however, we show that the signs may have observable consequences. In particular, in the case of multiple probe attachments - if coherence in probe connections can be arranged - in some cases new destructive interference results, while in others one may have constructive interference. One such case may already exist in the literature.

Original languageEnglish
Article number224311
JournalJournal of Chemical Physics
Issue number22
Publication statusPublished - Dec 14 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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