Quantum interference in polyenes

Yuta Tsuji, Roald Hoffmann, Ramis Movassagh, Supriyo Datta

研究成果: Contribution to journalArticle査読

48 被引用数 (Scopus)

抄録

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.

本文言語英語
論文番号224311
ジャーナルJournal of Chemical Physics
141
22
DOI
出版ステータス出版済み - 12 14 2014
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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