Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

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49 Citations (Scopus)

Abstract

A new selection rule for transmission under small voltage for molecular electronic devices consisting of alternant hydrocarbons is established, based on curly arrow draw- ings of the displacement of electrons through the conjugated system of the molecule. If the displacement of electrons from one contact atom to the other can be drawn, trans- mission is possible. If not, then no transmission will take place. This simple, back of the envelope ansatz allows determination of quantum interferences for a wide range of exper- imentally studied molecules (linear polyenes, benzenoids, cross-conjugated molecules,...) avoiding any calculation. This new selection rule bridges the conceptual gap between traditional reactivity theory and molecular electronics.
Original languageEnglish
Pages (from-to)26390–26400
Number of pages11
JournalJ. Phys. Chem. C
Volume119
Issue number47
DOIs
Publication statusPublished - 8 Nov 2015

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