Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra: V/visible and circular dichroism spectra

Milena Spassova, Inge Asselberghs, Thierry Verbiest, Koen Clays, Edith Botek, Benoît Champagne

Research output: Contribution to journalArticle

Abstract

The UV/visible and CD spectra of bridged triarylamine helicenes have been simulated using the TDDFT/B3LYP/6-31+G(d) method. They reproduce well the experimental spectra. For M-helicenes, the Cotton effect associated with the lowest-energy transition is negative for the smallest helicenes and becomes positive for the largest one, as a result of the variations of the angle between the electric and magnetic transition dipole moments. Since these species are stable upon oxidation, the UV/visible and CD spectra of their radical cations have been simulated. They show low-energy absorption and CD bands, figuring out enhancement of the first hyperpolarizability.

Original languageEnglish
Pages (from-to)213-218
Number of pages6
JournalChemical Physics Letters
Volume439
Issue number1-3
DOIs
Publication statusPublished - 4 May 2007

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dichroism
visible spectrum
cotton
Dipole moment
energy absorption
Energy absorption
Cotton
Cations
dipole moments
absorption spectra
cations
Oxidation
oxidation
augmentation
helicenes
energy

Cite this

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Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra : V/visible and circular dichroism spectra. / Spassova, Milena; Asselberghs, Inge; Verbiest, Thierry; Clays, Koen; Botek, Edith; Champagne, Benoît.

In: Chemical Physics Letters, Vol. 439, No. 1-3, 04.05.2007, p. 213-218.

Research output: Contribution to journalArticle

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