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(Nâ§N)(CO)2I2] (Nâ§NÂ =Â 2,2â²-bipyridine(bpy), 4,4â²-di-tert-butyl-2,2â²-bipyridine(dbubpy), 4,4â²-dichlorine-2,2â²-bipyridine(dclbpy))
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical studies on the structural and optical properties of a series of Os(II) diimine complexes [Os(Nâ§N)(CO)2I2] (Nâ§NÂ =Â 2,2â²-bipyridine(bpy), 4,4â²-di-tert-butyl-2,2â²-bipyridine(dbubpy), 4,4â²-dichlorine-2,2â²-bipyridine(dclbpy)) Theoretical studies on the structural and optical properties of a series of Os(II) diimine complexes [Os(Nâ§N)(CO)2I2] (Nâ§NÂ =Â 2,2â²-bipyridine(bpy), 4,4â²-di-tert-butyl-2,2â²-bipyridine(dbubpy), 4,4â²-dichlorine-2,2â²-bipyridine(dclbpy))](/preview/png/5417940.png)
چکیده انگلیسی
The ground- and excited-state structures for a series of Os(II) diimine complexes [Os(Nâ§N)(CO)2I2] (Nâ§N = 2,2â²-bipyridine (bpy) (1), 4,4â²-di-tert-butyl-2,2â²-bipyridine (dbubpy) (2), and 4,4â²-dichlorine-2,2â²-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) â Ïâ(bpy)] (metal-to-ligand charge transfer, MLCT) and [p(I) â Ïâ(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 â t-Bu â 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 1â3, 15 July 2008, Pages 111-118
Journal: Journal of Molecular Structure: THEOCHEM - Volume 860, Issues 1â3, 15 July 2008, Pages 111-118
نویسندگان
Yu-Hui Wu, Qing-Jiang Pan, Xin Zhou, Bao-Hui Xia, Tao Liu, Hong-Xing Zhang,