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Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity

[Image: see text] A scalar-relativistic DFT study of isoelectronic, quadruple-bonded Group 6 metalloporphyrins (M = Mo, W) and Group 7 metallocorroles (M = Tc, Re) has uncovered dramatic differences in ionization potential (IP) and electron affinity (EA) among the compounds. Thus, both the IPs and E...

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Detalles Bibliográficos
Autores principales:	Conradie, Jeanet, Vazquez-Lima, Hugo, Alemayehu, Abraham B., Ghosh, Abhik
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9955219/ https://www.ncbi.nlm.nih.gov/pubmed/36855506 http://dx.doi.org/10.1021/acsphyschemau.1c00030

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