TY - JOUR
T1 - Theoretical investigation on bridged triarylamine helicenes: UV/visible and circular dichroism spectra
T2 - V/visible and circular dichroism spectra
AU - Spassova, Milena
AU - Asselberghs, Inge
AU - Verbiest, Thierry
AU - Clays, Koen
AU - Botek, Edith
AU - Champagne, Benoît
PY - 2007/5/4
Y1 - 2007/5/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34247201966&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.03.055
DO - 10.1016/j.cplett.2007.03.055
M3 - Article
AN - SCOPUS:34247201966
SN - 0009-2614
VL - 439
SP - 213
EP - 218
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -
