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Density Functional Calculations for Prediction of (57)Fe Mössbauer Isomer Shifts and Quadrupole Splittings in β-Diketiminate Complexes
[Image: see text] The relative ease of Mössbauer spectroscopy and of density functional theory (DFT) calculations encourages the use of Mössbauer parameters as a validation method for calculations, and the use of calculations as a double check on crystallographic structures. A number of studies have...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5494642/ https://www.ncbi.nlm.nih.gov/pubmed/28691111 http://dx.doi.org/10.1021/acsomega.7b00595 |