کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1789174 1023495 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
چکیده انگلیسی

The ground state and low-lying excited electronic states in the Ir(III) complexes, fac-Ir(dfpp)3, Ir(dfpp)2(acac) and FIrpic, are studied using the density functional theory, where dfpp = 2-(2,4-difluorophenyl)pyridine, acac = acetylacetonate, pic = picolinic acid and fac = facial. Herein, the electronic properties of these molecules are studied using the B3LYP functional and the structural analysis of the optimized geometries are done in comparison with the structures of the dfpp ligand and Ir complexes. Excited triplet and singlet states are examined using the time-dependent density functional theory (TD-DFT). The calculated energies of triplets are 2.8 eV, 2.69 eV and 2.73 eV, in the order described above, which are all higher than that of fac-Ir(ppy)3with 2.60 eV, where ppy = 2-phenylpyridine. Nearly all of the low-lying excitations calculated in this study are categorized as metal-to-ligand charge-transfer (MLCT) transitions because HOMOs are strongly mixed between the π orbital of the dfpp ligand and the d orbital of the centric Ir atom.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 6, Issue 4, July 2006, Pages 620–626
نویسندگان
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