کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5375953 1504309 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Torsional broadening in absorption and emission spectra of bithiophene as calculated by time-dependent density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Torsional broadening in absorption and emission spectra of bithiophene as calculated by time-dependent density functional theory
چکیده انگلیسی
The optimized geometries of bithiophene in the electronic ground and excited state have been calculated by time-dependent density functional theory using the hybrid functional B3-LYP. The dependence of the singlet excitation energies and transition dipoles on the torsion between the two thienyl groups has been determined and compared with the torsional potential curve previously found for biphenyl. Based on these data the torsional progressions in absorption and emission have been computed quantum-mechanically in order to show their contribution to the inhomogeneous broadening in the respective spectra of bithiophene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 349, Issues 1–3, 16 June 2008, Pages 250-255
نویسندگان
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