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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	2121-2129
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	110
Issue number	12
DOIs	https://doi.org/10.1002/qua.22539
Publication status	Published - Oct 2010

Keywords

Absorption spectra
Organic dyes
PCM
TD-DFT

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10.1002/qua.22539

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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.",

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AB - 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.

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KW - TD-DFT

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

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Keywords

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