Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment

Phys Chem Chem Phys. 2009 Feb 28;11(8):1258-62. doi: 10.1039/b817720a. Epub 2009 Jan 12.

Abstract

Using several theoretical approaches relying on the time-dependent density functional theory, we have computed the electronic spectrum in the visible range of a squaraine dye, either isolated or embedded into a tetralactam macrocycle. The amplitude of the bathochromic displacement induced by the complexation is well-reproduced by the most accurate models. This total shift is split into specific components, allowing us to unravel the most-important contributions (geometry modifications, polarisations...). This study constitutes a further step in the investigation of environmental effects on dyes' absorption spectra.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Cyclobutanes / chemistry*
  • Lactams / chemistry*
  • Macrocyclic Compounds / chemistry*
  • Models, Molecular
  • Phenols / chemistry*
  • Quantum Theory*
  • Spectrophotometry

Substances

  • Cyclobutanes
  • Lactams
  • Macrocyclic Compounds
  • Phenols
  • squaraine
  • tetralactam macrocycle