Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule.
We present a theoretical study of the solvent-induced three-photon absorption cross section of a highly conjugated fluorene derivative, performed using density functional (DFT) cubic response theory in combination with the polarizable continuum model. The applicability of the often used two-state model is examined by comparison against the full DFT response theory results. It is found that the simplified model performs poorly for the three-photon absorption properties of our symmetric charge-transfer molecule. The dielectric medium enhances the three-photon absorption cross section remarkably. The effects of solvent polarity and geometrical distortions have been carefully examined. A detailed comparison with experiment is presented.
Lin
Na
N
Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Ferrighi
Lara
L
Zhao
Xian
X
Ruud
Kenneth
K
Rizzo
Antonio
A
Luo
Yi
Y
D000098:Acetophenones / Q000737:chemistry*; D001565:Benzoates / Q000737:chemistry*; D052160:Benzothiazoles / Q000737:chemistry*; D003198:Computer Simulation; D003512:Cyclohexanones / Q000737:chemistry*; D005449:Fluorenes / Q000737:chemistry*; D005663:Furans / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D017785:Photons; D012995:Solubility; D012997:Solvents / Q000737:chemistry
D000098:Acetophenones; D001565:Benzoates; D052160:Benzothiazoles; D003512:Cyclohexanones; D005449:Fluorenes; D005663:Furans; D012997:Solvents; C018674:tetrahydrofuran; C036468:cyclohexanone; C044605:methyl benzoate; C038699:acetophenone