DFT and Ab initio study of iron-oxo porphyrins: May they have a low-lying iron(V)-oxo electromer?

Journal of Chemical Theory and Computation

Volumn 7, Issue 4, 2011, Pages 898-908

  Radoń, Mariusz ^a   Broclawik, Ewa ^b   Pierloot, Kristine ^c  

^a JAGIELLONIAN UNIVERSITY   (Poland)

^b INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^c UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79954560416     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct1006168     Document Type: Article

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90. It must be noted here that the LFP experiments for cytochrome P450 and CPO enzyme (refs 86, 87) have been recently criticized (refs 88, 89) as not generating Cpd I despite the initial claims of the authors. In these studies, an enzyme was treated first with peroxynitrite to generate Cpd II, and subsequent photooxidation was (incorrectly) expected to yield Cpd I. However, in this study, we mostly refer to other LFP experiments to which the recent criticism does not seem to apply-namely, the study described in refs 20 and 21. This study was carried out not for an enzyme but for a small biomimetic complex, and it employed a different oxidant agent, namely, iron(III) perchlorate. Moreover, the intermediate species was not a Cpd II analogoue but an iron(IV) porphyrin diperchlorate, whose subsequent LFP gave a short-living transient that was tentatively assigned as iron(V)-oxo porphyrin perchlorate (cf. refs 20, 21). We believe that the criticism of some LFP experiments expressed by Green et al. (ref 88) remains specific to those experiments with enzymes, while LFP in general remains a well-estabilished technique for generating high-valent metal-oxo complexes and for studying their reactivity (cf. ref 19).
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