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

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

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

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.

Idioma originalEnglish
Páginas (desde-hasta)67-71
Número de páginas5
PublicaciónChemical Physics Letters
Volumen538
DOI
EstadoPublished - 11 jun 2012

Huella dactilar

Dimers
Ground state
Substitution reactions
dimers
substitutes
Discrete Fourier transforms
ground state
electronics
Potential energy surfaces
Chemical potential
Electron transitions
Electronic properties
eigenvalues
potential energy
Modulation
modulation
Electrons
fluorene
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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title = "Theoretical study of 3,3′ substitution of 9,9,9′,9′- tetramethyl-fluorene-dimers",
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.",
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Theoretical study of 3,3′ substitution of 9,9,9′,9′- tetramethyl-fluorene-dimers. / Barboza, Cristina A.; Arratia-Pérez, Ramiro; Carey, Desmond Mac Leod.

En: Chemical Physics Letters, Vol. 538, 11.06.2012, p. 67-71.

Resultado de la investigación: Article

TY - JOUR

T1 - Theoretical study of 3,3′ substitution of 9,9,9′,9′- tetramethyl-fluorene-dimers

AU - Barboza, Cristina A.

AU - Arratia-Pérez, Ramiro

AU - Carey, Desmond Mac Leod

PY - 2012/6/11

Y1 - 2012/6/11

N2 - 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.

AB - 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.

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