Effect of substituent groups on the electronic properties of a molecular device: An ab initio theoretical study

Chiranjib Majumder, Hiroshi Mixzuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

Investigation of the geometric and electronic structures of substituted molecular wires was carried out to explore the effect of functional groups on the electronic properties of molecular devices. The wires computed in the present study consist of three units of benzene rings connected by acetylene functional groups, where two H atoms in the middle ring are substituted by electron withdrawing (-NO 2, -CN) and electron donating groups (-NH 2 and -CH 3O). Both ab initio Hartree-Fock and hybrid density functional methods were used in this study. The electronic transport properties of these molecules were analyzed from the shape of the frontier orbitals and their respective energies. The results demonstrate the important role of the acceptor groups, which primarily control the electronic transport in such molecules.

Original languageEnglish
Pages (from-to)65-69
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume681
Issue number1-3
DOIs
Publication statusPublished - 2004 Jul 26

Keywords

  • Electron transport
  • Molecular electronics
  • Molecular wire

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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