Related Experiment Video
Updated: Jul 6, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Solvent effects on the three-photon absorption of a symmetric charge-transfer molecule
Na Lin1, Lara Ferrighi, Xian Zhao
1Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, SE-10691 Stockholm, Sweden.
Abstract:
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.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
08:12An Introduction to Processing, Fitting, and Interpreting Transient Absorption Data
Published on: February 16, 2024
Related Concept Videos
Chemical Shift: Internal References and Solvent Effects
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
Variables Affecting Phosphorescence and Fluorescence
Deactivation Processes: Jablonski Diagram
UV–Vis Spectroscopy: Molecular Electronic Transitions
Molecular Spectroscopy: Absorption and Emission