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Electronic and structural data of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese in mono-, bis-, tris- and tetra-cationic states from DFT calculations
This data article provides density functional theory calculated structural (bond lengths and angles, coordinates of optimized geometries) and electronic (Mulliken spin population and character of frontier molecular orbitals) data of a series of 4’-substituted bis(2,2’;6’2’’-terpyridine)manganese com...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9092895/ https://www.ncbi.nlm.nih.gov/pubmed/35572795 http://dx.doi.org/10.1016/j.dib.2022.108221 |