Role played by the organometallic fragment on the first hyperpolarizability of iron-acetylide complexes: a TD-DFT study
The static first hyperpolarizabilities (β) for a series of both substituted thiophene-acetylide ligands and the corresponding 5-monocyclopentadienyliron(II) complexes were determined by density functional theory (DFT) calculations. The effect on the hyperpolarizabilities by various donor and accept...
| Autor principal: | |
|---|---|
| Outros Autores: | , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2012
|
| Assuntos: | |
| Texto completo: | http://hdl.handle.net/10174/5325 |
| País: | Portugal |
| Oai: | oai:dspace.uevora.pt:10174/5325 |