کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417496 | 1506923 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Role played by the organometallic fragment on the first hyperpolarizability of iron-acetylide complexes: A TD-DFT study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The static first hyperpolarizabilities (β) for a series of both substituted thiophene-acetylide ligands and the corresponding η5-monocyclopentadienyliron(II) complexes were determined by density functional theory (DFT) calculations. The effect on the hyperpolarizabilities by various donor and acceptor substituents in the thiophene-acetylide ligands was studied. The nature and role of the electronic excitation contributions to the first hyperpolarizability, using time-dependent DFT (TD-DFT) calculations, are rationalized in terms of the two-level model. Our calculations show that the organometallic fragment can form a very effective push-pull system in combination with electron-withdrawing substituents in the thiophene-acetylide moiety, leading to enhanced static first hyperpolarizabilities. Also, an improvement of the magnitude of β is expected if solvation effects are taken into account.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 900, Issues 1â3, 30 April 2009, Pages 110-117
Journal: Journal of Molecular Structure: THEOCHEM - Volume 900, Issues 1â3, 30 April 2009, Pages 110-117
نویسندگان
Paulo J. Mendes, A.J. Palace Carvalho, J.P. Prates Ramalho,