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Absorption spectra of recently synthesised organic dyes: A TD‐DFT study
Author(s) -
Jacquemin Denis,
Preat Julien,
Perpète Eric A.,
Adamo Carlo
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22539
Subject(s) - density functional theory , absorption (acoustics) , absorption spectroscopy , quantum chemical , chemistry , solid state , spectral line , computational chemistry , chemical physics , materials science , organic chemistry , molecule , physics , quantum mechanics , composite material
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. Int J Quantum Chem, 2010