On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study

Alicja Graczyk, Justyna M. Zurek, Martin J. Paterson

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Abstract

A theoretical analysis of linear and non-linear (two-photon absorption) electronic spectroscopy of all known porphyrinic pigments has been performed using linear and quadratic density functional response theory, with the long-range corrected CAM-B3LYP functional. We found that higher Soret transitions often contain non-Gouterman contributions and that each chlorophyll has the possibility for resonance enhanced TPA in the Soret region, although there is also significant TPA in the Q region.

Original languageEnglish
Pages (from-to)103-111
Number of pages9
JournalPhotochemical and Photobiological Sciences
Volume13
Issue number1
Early online date8 Nov 2013
DOIs
Publication statusPublished - 2014

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • INITIO MO/CI METHODS
  • 2-PHOTON ABSORPTION
  • PHOTODYNAMIC THERAPY
  • SPECTRAL PROPERTIES
  • PORPHYRIN ISOMERS
  • SINGLET OXYGEN
  • MG-CHLORIN
  • A-PROTEIN
  • SAC-CI

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