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

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Résumé

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.

langue originaleAnglais
Pages (de - à)213-218
Nombre de pages6
journalChemical Physics Letters
Volume439
Numéro de publication1-3
Les DOIs
Etat de la publicationPublié - 4 mai 2007

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