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

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

doi:10.1002/qua.22539

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

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

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue 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 originale	Anglais
Pages (de - à)	2121-2129
Nombre de pages	9
journal	International Journal of Quantum Chemistry
Volume	110
Numéro de publication	12
Les DOIs	https://doi.org/10.1002/qua.22539
Etat de la publication	Publié - oct. 2010

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10.1002/qua.22539

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Contient cette citation

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title = "Absorption Spectra of Recently Synthesised Organic Dyes: A TD-DFT Study",

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. {\textcopyright} 2010 Wiley Periodicals, Inc.",

keywords = "Absorption spectra, Organic dyes, PCM, TD-DFT",

author = "Denis Jacquemin and Julien Preat and Perp{\`e}te, {Eric A.} and Carlo Adamo",

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KW - PCM

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