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Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy
[Image: see text] Broken-symmetry density functional theory (BS-DFT) calculations are assessed for redox energetics [Cu(SCH(3))(2)](1–/0), [Cu(NCS)(2)](1–/0), [FeCl(4)](1–/0), and [Fe(SCH(3))(4)](1–/0) against vertical detachment energies (VDE) from valence photoelectron spectroscopy (PES), as a pre...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3958136/ https://ncbi.nlm.nih.gov/pubmed/24803858 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400842p |
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