Theoretical study of 3,3′ substitution of 9,9,9′,9′- tetramethyl-fluorene-dimers

Cristina A. Barboza, Ramiro Arratia-Pérez, Desmond Mac Leod Carey

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1 Citation (Scopus)

Abstract

The effect of the 3,3′ substitution in 9,9,9′,9′- tetramethyl-fluorene-dimers with electron donor and withdrawing groups was analyzed. Ground state potential energy surfaces were obtained at DFT level using B3LYP/6-31+G(d,p). All studied dimers are nonplanar at their electronic ground states. The electronic transitions were investigated through the time-dependent-DFT method at their optimized ground states. The chemical potential (μ) as well as the HOMO and LUMO eigenvalues were plotted against the Hammet parameters, showing a good linear correlation, giving us insights about the modulation of the electronic properties, e.g. HOMO-LUMO gap, by means of the functionalization of fluorene dimers at strategical positions.

Original languageEnglish
Pages (from-to)67-71
Number of pages5
JournalChemical Physics Letters
Volume538
DOIs
Publication statusPublished - 11 Jun 2012

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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