Two-photon absorption of [2.2]paracyclophane derivatives in solution: a theoretical investigation.
The two-photon absorption of a class of [2.2]paracyclophane derivatives has been studied using quadratic response and density functional theories. For the molecules investigated, several effects influencing the two-photon absorption spectra have been investigated, such as side-chain elongation, hydrogen bonding, the use of ionic species, and solvent effects, the latter described by the polarizable continuum model. The calculations have been carried out using a recent parallel implementation of the polarizable continuum model in the DALTON code. Special attention is given to those aspects that could explain the large solvent effect on the two-photon absorption cross sections observed experimentally for this class of compounds.
Ferrighi
Lara
L
Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromso, N-9037 Tromso, Norway.
Frediani
Luca
L
Fossgaard
Eirik
E
Ruud
Kenneth
K