Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation

Shahar Keinan, Egbert Zojer, Jean Luc Brédas, Mark A. Ratner*, Tobin J. Marks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations


Twisted, merocyanine-type molecules are investigated theoretically as chromophores, whose optical and electro-optic responses can be controlled via steric repulsion-mediated tuning of the central dihedral angle. Employing multi-reference determinant computational methods results in significant modifications to the quantitative aspects of the response properties, compared to values computed using a single determinant ground state, and leads to computed hyperpolarizabilities even larger than previously estimated. Using either computational approach demonstrates that fine control of the sharp variations in response properties can be achieved by using substituent-induced steric repulsions to modify the internal dihedral twist angles.

Original languageEnglish (US)
Pages (from-to)227-235
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Issue number2-3
StatePublished - Aug 29 2003
Externally publishedYes


  • MRD-CI
  • Merocyanine chromophores
  • Non-linear optics
  • Semi-empirical
  • TD-DFT

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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