کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375911 | 1504311 | 2008 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pigment Yellow 101: A showcase for photo-initiated processes in medium-sized molecules
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Pigment Yellow 101 (P.Y.101) is a fluorescent yellow pigment which exhibits a surprisingly rich photochemistry of several competing reaction pathways as revealed by recent time-resolved femtosecond experiments. Our elaborate quantum chemical investigations employing density functional theory (DFT) and time-dependent DFT (TDDFT) show that the observed fluorescence competes with excited state intramolecular proton transfer and trans-cis isomerization processes. Moreover, the experimentally observed spectral features of the complicated excited state dynamics can be assigned to stable trans-diol, trans-keto and cis-diol, cis-keto isomers on the ground and excited state surfaces. Still, due to its molecular size P.Y.101 poses a challenge to electronic structure theory and many problems occur in particular with respect to the excited state calculations. Thus, P.Y.101 serves also as an educative example for which TDDFT yields a reasonable vertical electronic spectrum, but fails in the prediction of excited state structures, when standard GGA or hybrid functionals with low fractions of Hartree-Fock exchange are employed. This failure is attributed to the charge-transfer failure of TDDFT.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 472-482
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 472-482
نویسندگان
J. Plötner, A. Dreuw,