Circular dichroism and absorption spectroscopy of merocyanine dimer aggregates: molecular properties and exciton transfer dynamics from time-dependent quantum calculations.
A wave packet approach to the calculation and interpretation of circular dichroism (CD) spectra is applied to the spectroscopy of aggregates of a merocyanine dye. A combined analysis of absorption and CD spectra allows for the extraction of geometric information and excited state electronic coupling. It is shown that in the case of dimer aggregates of a chiral merocyanine dye, it is possible to infer the dynamics of an exciton transfer directly from the CD spectrum. This relation is established via the Fourier relation to a time-dependent correlation function reflecting the quantum dynamics in the dye aggregate.
Institut für Physikalische Chemie, Universität Würzburg, Am Hubland, 97074, Würzburg, Germany.
Joachim
J
Seibt
Andreas
A
Lohr
Frank
F
Würthner
Volker
V
Engel
D002942:Circular Dichroism / Q000379:methods; D019281:Dimerization; D015394:Molecular Structure; D011744:Pyrimidinones / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet / Q000379:methods; D013997:Time Factors
D011744:Pyrimidinones; C003954:merocyanine dye