Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study

Denis Jacquemin, Julien Preat, Eric A. Perpète, Carlo Adamo

Research output: Contribution to journalArticlepeer-review

Abstract

We use a time-dependent density functional theory approach to investigate the absorption spectra of a panel of organic dyes synthesised and characterised during 2009. Several chemical modifications (solid-state packing, oxidation, variation of acidity...) are tackled, and both successes and failures of theory are highlighted and discussed. The obtained deviations are compared to the errors reported previously for traditional families of organic dyes. © 2010 Wiley Periodicals, Inc.

Original languageEnglish
Pages (from-to)2121-2129
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume110
Issue number12
DOIs
Publication statusPublished - Oct 2010

Keywords

  • Absorption spectra
  • Organic dyes
  • PCM
  • TD-DFT

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