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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Impact of tautomers on the absorption spectra of neutral and anionic alizarin and quinizarin dyes
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 1–3, 15 May 2009, Pages 24-30
نویسندگان
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