Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417496 | Journal of Molecular Structure: THEOCHEM | 2009 | 8 Pages |
Abstract
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.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Paulo J. Mendes, A.J. Palace Carvalho, J.P. Prates Ramalho,