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Theoretical 57 Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

2014; Royal Society of Chemistry; Volume: 16; Issue: 10 Linguagem: Inglês

10.1039/c3cp54393e

ISSN

1463-9084

Autores

Erik Donovan Hedegård, Stefan Knecht, Ulf Ryde, Jacob Kongsted, Trond Saue,

Tópico(s)

Advanced Chemical Physics Studies

Resumo

A computational protocol for 57 Fe isomer shifts, based on the relativistic eXact 2-Component Hamiltonian (X2C), is applied to discriminate between proposed intermediates of [Fe]-hydrogenase. Detailed analysis reveals that the difference in isomer shifts between two intermediates is due to an overlap effect.

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