The Adsorption of Small Molecules on the Copper Paddle-Wheel: Influence of the Multi-Reference Ground State

We report a theoretical study of the adsorption of a set of small molecules (C(2)H(2), CO, CO(2), O(2), H(2)O, CH(3)OH, C(2)H(5)OH) on the metal centers of the “copper paddle-wheel”—a key structural motif of many MOFs. A systematic comparison between DFT of different rungs, single-reference post-HF...

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Detalles Bibliográficos
Autores principales: Krstić, Marjan, Fink, Karin, Sharapa, Dmitry I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840508/
https://www.ncbi.nlm.nih.gov/pubmed/35164179
http://dx.doi.org/10.3390/molecules27030912

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8840508/
https://www.ncbi.nlm.nih.gov/pubmed/35164179
http://dx.doi.org/10.3390/molecules27030912

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