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

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

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

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.

langue originaleAnglais
Pages (de - à)2121-2129
Nombre de pages9
journalInternational Journal of Quantum Chemistry
Volume110
Numéro de publication12
Les DOIs
Etat de la publicationPublié - oct. 2010

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