کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417940 1506941 2008 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical studies on the structural and optical properties of a series of Os(II) diimine complexes [Os(N∧N)(CO)2I2] (N∧N = 2,2′-bipyridine(bpy), 4,4′-di-tert-butyl-2,2′-bipyridine(dbubpy), 4,4′-dichlorine-2,2′-bipyridine(dclbpy))
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical studies on the structural and optical properties of a series of Os(II) diimine complexes [Os(N∧N)(CO)2I2] (N∧N = 2,2′-bipyridine(bpy), 4,4′-di-tert-butyl-2,2′-bipyridine(dbubpy), 4,4′-dichlorine-2,2′-bipyridine(dclbpy))
چکیده انگلیسی
The ground- and excited-state structures for a series of Os(II) diimine complexes [Os(N∧N)(CO)2I2] (N∧N = 2,2′-bipyridine (bpy) (1), 4,4′-di-tert-butyl-2,2′-bipyridine (dbubpy) (2), and 4,4′-dichlorine-2,2′-bipyridine (dclbpy) (3)) were optimized by the MP2 and CIS methods, respectively. The spectroscopic properties in dichloromethane solution were predicted at the time-dependent density functional theory (TD-DFT, B3LYP) level associated with the PCM solvent effect model. It was shown that the lowest-energy absorptions at 488, 469 and 539 nm for 1-3, respectively, were attributed to the admixture of the [dxy (Os) → π∗(bpy)] (metal-to-ligand charge transfer, MLCT) and [p(I) → π∗(bpy)] (interligand charge transfer, LLCT) transitions; their lowest-energy phosphorescent emissions at 610, 537 and 687 nm also have the 3MLCT/3LLCT transition characters. These results agree well with the experimental reports. The present investigation revealed that the variation of the substituents from H → t-Bu → Cl on the bipyridine ligand changes the emission energies by altering the energy level of HOMO and LUMO but does not change the transition natures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 860, Issues 1–3, 15 July 2008, Pages 111-118
نویسندگان
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