کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416805 | 1506922 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We have used the PCM-(TD)DFT formalism to evaluate the tautomeric effects on the absorption spectra of the neutral and anionic forms of both alizarin and quinizarin dyes. Our procedure is able to predict an excitation energy with an accuracy of 0.08 eV. It is shown that for the monoanionic form of alizarin, two tautomers can coexist in solution. A resulting λmax was simulated, and was found to be in good agreement with experiment. We have subsequently quantified the extent to which excitation energy errors correlate with the spatial overlap between the HOMO and the LUMO, as measured by the quantity SHL.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 24-30
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1â3, 15 May 2009, Pages 24-30
نویسندگان
Julien Preat, Adèle D. Laurent, Catherine Michaux, Eric A. Perpète, Denis Jacquemin,