Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 110, Issue 12, Pages 2121-2129Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/qua.22539
Keywords
organic dyes; TD-DFT; PCM; absorption spectra
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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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2121-2129, 2010
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