کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5403262 | 1392755 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials](/preview/png/5403262.png)
چکیده انگلیسی
Recently, p-terphenyls containing alkoxylated backbones with or without CN groups on either the central phenyl ring or peripheral rings were synthesized and their photo-luminescent properties were studied. Herein, semi-empirical AM1 and density functional theory (DFT) B3LYP calculations with the 6-31G* basis set have been performed to optimize structure for the ground state and the semi-empirical ZINDO calculations have been used to determine the maximum absorption (λabsmax) and emission wavelengths (λemi) for 19 p-terphenyls. The steric effect is assigned to be responsible for the calculated λabsmax and λemi shifts and the CN group at the central phenyl with ortho-substitution and at peripheral phenyl rings with para-substitution can also significantly influence these spectra. According to experimental results, the p-terphenyls with CN groups may have a lower energy of LUMO, and thus, we investigated the influence of the substitution position and the number of CN groups on the p-terphenyl moiety. The calculated optical and electronic properties provide important information on the behavior of the corresponding Organic light-emitting diode device (OLED). The suggested theoretical calculation protocol can be employed to predict electro-luminescent characteristics of other materials, and further, to design novel materials for OLED.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Luminescence - Volume 128, Issue 8, August 2008, Pages 1373-1378
Journal: Journal of Luminescence - Volume 128, Issue 8, August 2008, Pages 1373-1378
نویسندگان
Hsien-Ren Liao, Yih-Jiun Lin, Yu-Ma Chou, Fen-Tair Luo, Bo-Cheng Wang,