title: Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)-Oxo Complexes by DFT.
abstract: The relative energies of spin states of several iron(IV)-oxo complexes and related species have been calculated with DFT methods by employing the B3LYP* functional. We show that such calculations can predict the correct ground spin state of Fe(IV) complexes and can then be used to determine the (1) H NMR spectra of all spin states; the spectral features are remarkably different, hence calculated paramagnetic (1) H NMR spectra can be used to support the structure elucidation of numerous paramagnetic complexes. Applications to a number of stable and reactive iron(IV)-oxo species are described.
authors.affiliation: Department of Chemical Sciences, University of Padova via Marzolo 1, 35131 Padova (Italy).
authors.forename: Andrea
authors.initials: A
authors.lastname: Borgogno
authors.affiliation: Department of Chemical Sciences, University of Padova via Marzolo 1, 35131 Padova (Italy). federico.rastrelli@unipd.it.
authors.forename: Federico
authors.initials: F
authors.lastname: Rastrelli
authors.affiliation: Department of Chemical Sciences, University of Padova via Marzolo 1, 35131 Padova (Italy).
authors.forename: Alessandro
authors.initials: A
authors.lastname: Bagno
keywords: NMR spectroscopy; computational chemistry; density functional calculations; electronic structures; magnetic properties