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...
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| Other Authors: | , |
| Format: | article |
| Language: | eng |
| Published: |
2012
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10174/5325 |
| Country: | Portugal |
| Oai: | oai:dspace.uevora.pt:10174/5325 |