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...

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Detalles Bibliográficos
Autores principales: McWilliams, Sean F., Brennan-Wydra, Emma, MacLeod, K. Cory, Holland, Patrick L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
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

Internet

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

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