کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417396 | 1506929 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical analysis of anthracene and its carbonyl and carboxyl derivatives using DFT and TD-DFT
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The geometric parameters characterization and ground state energies for anthracene and four of its derivatives which contained as substituents the carboxyl and carbonyl groups in the 9-position were calculated using Density Functional Theory (DFT). The excited state energies, as well as absorption wavelength, were computed using Time Dependent-Density Functional Theory (TD-DFT). For the emission wavelength the excited state geometry optimization was carried through the use of Hartree-Fock Configuration Interaction Singles (HF/CIS). After applying the HF/CIS we calculated the vertical energy calculations using TD-DFT. The theoretical data so obtained is compared with experimental data to achieve a better perspective. From our study, one of the more important conclusions is that these materials show characteristics which make them interesting for optical applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 64-70
Journal: Journal of Molecular Structure: THEOCHEM - Volume 894, Issues 1â3, 30 January 2009, Pages 64-70
نویسندگان
Diana Barraza-Jimenez, Alberto Flores-Hidalgo, Daniel Glossman-Mitnik,