کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417561 | 1506938 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure and substitution effects on diphenylanthrazolines for organic semiconductors: A theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
A theoretical model for calculating molecular structure parameters of a series of diphenylanthrazolines with different substitutes by using density functional theory B3LYP/6-31Gâ is presented. In addition, a theoretical characterization for molecular structure without the substitute radical (4,9-diphenylanthrazoline) was performed. Furthermore, the highest occupied molecular orbitals and lowest unoccupied molecular orbitals, gap energy, ionization potential, and electronic affinity were obtained by means of density functional theory calculations and compared with experimental data. The results showed a decrease in gap energies when incorporating radicals to the base anthrazoline structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 863, Issues 1â3, 30 August 2008, Pages 99-104
Journal: Journal of Molecular Structure: THEOCHEM - Volume 863, Issues 1â3, 30 August 2008, Pages 99-104
نویسندگان
Daniel Glossman-Mitnik, Diana Barraza-Jiménez, Alberto Flores-Hidalgo, Luz MarÃa RodrÃguez-Valdez,