کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417156 | 1506908 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT/TDDFT study of Li+ and Mg2+ interactions with ketocyanine dye
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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: A DFT/TDDFT study of Li+ and Mg2+ interactions with ketocyanine dye A DFT/TDDFT study of Li+ and Mg2+ interactions with ketocyanine dye](/preview/png/5417156.png)
چکیده انگلیسی
Density Functional Theory calculations have been used to study the complexation of a ketocyanine dye with Li+ and Mg2+ ions. Structures of dye-ion complexes and singlet transition energies have been found in vacuum and in the acetonitrile solution using different DFT functionals. It has been demonstrated that accounting for the solvent effect plays crucial role in correct reproduction of electronic spectrum of complexed dye. The best agreement between calculated transition energies or spectral red shifts and experimental values has been obtained for hybrid O3LYP functional.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 141-148
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 141-148
نویسندگان
Andrzej Eilmes,