کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376455 | 1504322 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study Chain length dependence of singlet and triplet excited states of oligofluorenes: A density functional study](/preview/png/5376455.png)
چکیده انگلیسی
Using time dependent density functional theory, we investigate the chain length dependence of the energies of excited states of a series of conjugated 9,9-dihexylfluorene-2,7-diyl oligomers. Excited state optimization reveals that upon excitation the dihedral angle between two adjacent monomer units moves towards zero, forming a planar structure within the oligomer. The calculated energies of the optical transitions in absorption, fluorescence, phosphorescence and triplet-triplet absorption are compared with recently reported experimental data. The calculated as well as experimentally reported energies involved seem to saturate very fast as the chain length increases. The energy dispersion and saturation indicates that the triplet ground state is somewhat more confined than the first singlet excited state. Our calculated energies agree well with the experimental findings where available, showing small but systematic deviations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 336, Issues 2â3, 27 July 2007, Pages 91-98
Journal: Chemical Physics - Volume 336, Issues 2â3, 27 July 2007, Pages 91-98
نویسندگان
Emil Jansson, Prakash Chandra Jha, Hans Ã
gren,