Density Functional Calculations for Prediction of ⁵⁷Fe Mossbauer Isomer Shifts and Quadrupole Splittings in β-Diketiminate Complexes.

ABSTRACT: 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 proposed correlations between the computationally determined electron density at the iron nucleus and the observed isomer shift, but deviations from these correlations in low-valent iron β-diketiminate complexes encouraged us to determine a new correlation for these compounds. The use of B3LYP/def2-TZVP in the ORCA platform provides an excellent balance of accuracy and speed. We provide here not only this new correlation and a clear guide to its use but also a systematic analysis of the limitations of this appro

SUBMITTER: McWilliams SF 

PROVIDER: S-EPMC5494642 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature