Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

Not innocent : verdict from ab initio multiconfigurational second-order perturbation theory on the electronic structure of chloroiron corrole

Tools
- Tools
+ Tools

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 ISSN 1520-6106.

Research output not available from this repository.

Request-a-Copy directly from author or use local Library Get it For Me service.

Official URL: http://dx.doi.org/10.1021/jp807734x

Request Changes to record.

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
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:
DateEvent
13 November 2008Published
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

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item
twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us