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Not innocent : verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole
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Roos, Bjorn O., Veryazov, Valera, Conradie, Jeanet, Taylor, Peter R. (Peter Robert) and Ghosh, Abhik (2008) Not innocent : verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, Vol.112 (No.45). pp. 14099-14102. doi:10.1021/jp807734x
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Official URL: http://dx.doi.org/10.1021/jp807734x
Abstract
From a suitably broad perspective, transition metal corroles may be viewed as stable, synthetic analogues of high-valent heme protein intermediates such as compounds I and II. Against this backdrop, the electronic structure of chloroiron corrole has provoked a lively debate in recent years. Thus, whereas NMR spectroscopy and DFT calculations suggest an S = 3/2 Fe(III) corrole(center dot 2-) radical description, certain researchers have favored an Fe(IV) formulation. These two descriptions are indistinguishable as far as DFT calculations are concerned. Ab initio CASSCF/CASPT2 calculations provide unambiguous support for the former description. In addition, they rule out any Fe(IV) state, whether high- or low-spin, within 1.5 eV of the ground state.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QA Mathematics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
| Library of Congress Subject Headings (LCSH): | Perturbation (Mathematics), Density functionals | ||||
| Journal or Publication Title: | The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1520-6106 | ||||
| Official Date: | 13 November 2008 | ||||
| Dates: |
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| Volume: | Vol.112 | ||||
| Number: | No.45 | ||||
| Number of Pages: | 4 | ||||
| Page Range: | pp. 14099-14102 | ||||
| DOI: | 10.1021/jp807734x | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Royal Society (Great Britain), Norges forskningsråd [Norwegian Research Council], Sweden. Vetenskapsrådet [Swedish Research Council], Wolfson Foundation |
Data sourced from Thomson Reuters' Web of Knowledge
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