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Origin of the temperature dependence of (13)C pNMR shifts for copper paddlewheel MOFs

An efficient protocol for the calculation of (13)C pNMR shifts in metal–organic frameworks based on Cu(ii) paddlewheel dimers is proposed, which involves simplified structural models, optimised using GFN2-xTB for the high-spin state, and CAM-B3LYP-computed NMR and EPR parameters. Models for hydrated...

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Detalles Bibliográficos
Autores principales:	Ke, Zhipeng, Dawson, Daniel M., Ashbrook, Sharon E., Bühl, Michael
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8890090/ https://www.ncbi.nlm.nih.gov/pubmed/35340852 http://dx.doi.org/10.1039/d1sc07138f

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