Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)–Oxo Complexes by DFT. Issue 37 (28th July 2015)

• Record Type: Journal Article
• Authors: Borgogno, Andrea; Rastrelli, Federico; Bagno, Alessandro
• Is Part Of: Chemistry. Volume 21:Issue 37(2015)
• Page Start: 12960
• Page End: 12970
• Publication Date: 2015-07-28
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201500864
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 ¹H NMR spectra of all spin states; the spectral features are remarkably different, hence calculated paramagnetic ¹H 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.</p> </abstract>