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Revealing substituent effects on the electronic structure and planarity of Ni-porphyrins
Using density functional theory, we have studied the effects on structural and electronic consequences (including HOMO-LUMO energy gaps, vertical ionization potentials (IP(v)), and vertical electron affinities (EA(v))) of the following two factors: (a) meso- and β-substituents acting as inductive do...
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| Auteurs principaux: | , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2012
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3613567/ https://ncbi.nlm.nih.gov/pubmed/23560251 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.comptc.2011.11.049 |
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