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HOMO inversion as a strategy for improving the light-absorption properties of Fe(ii) chromophores
A computational study of a series of [Fe(tpy)(2)](2+) (tpy = 2,2′:6′,2′′-terpyridine) complexes is reported, where the tpy ligand is substituted at the 4, 4′, and 4′′ positions by electron donor (furan, thiophene, selenophene, NH(2)) and acceptor (carboxylic acid, NO(2)) groups. Using DFT and TD-DFT...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5855294/ https://www.ncbi.nlm.nih.gov/pubmed/29568460 http://dx.doi.org/10.1039/c7sc02926h |