期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 110, 期 12, 页码 2121-2129出版社
JOHN WILEY & SONS INC
DOI: 10.1002/qua.22539
关键词
organic dyes; TD-DFT; PCM; absorption spectra
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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