Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide

Wendu Ding, Matthieu Koepf, Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Christian F.A. Negre, Gary W. Brudvig, Robert H. Crabtree, Charles A. Schmuttenmaer, Victor S. Batista

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


We report a systematic computational search of molecular frameworks for intrinsic rectification of electron transport. The screening of molecular rectifiers includes 52 molecules and conformers spanning over 9 series of structural motifs. N-Phenylbenzamide is found to be a promising framework with both suitable conductance and rectification properties. A targeted screening performed on 30 additional derivatives and conformers of N-phenylbenzamide yielded enhanced rectification based on asymmetric functionalization. We demonstrate that electron-donating substituent groups that maintain an asymmetric distribution of charge in the dominant transport channel (e.g., HOMO) enhance rectification by raising the channel closer to the Fermi level. These findings are particularly valuable for the design of molecular assemblies that could ensure directionality of electron transport in a wide range of applications, from molecular electronics to catalytic reactions.

Original languageEnglish
Pages (from-to)5888-5896
Number of pages9
JournalJournal of Chemical Theory and Computation
Issue number12
Publication statusPublished - Nov 3 2015

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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