Not innocent : verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole
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. ISSN 1520-6106Full text not available from this repository.
Official URL: http://dx.doi.org/10.1021/jp807734x
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
|Divisions:||Faculty of 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|
|Official Date:||13 November 2008|
|Number of Pages:||4|
|Page Range:||pp. 14099-14102|
|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|
(1) For reviews, see: (a) Walker, F. A.; Licoccia, S.; Paolesse, R.
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