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Weakly coupled transition-metal centres: High-level calculations on a model Fe(IV)-Fe(IV) system
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UNSPECIFIED (2006) Weakly coupled transition-metal centres: High-level calculations on a model Fe(IV)-Fe(IV) system. JOURNAL OF INORGANIC BIOCHEMISTRY, 100 (4). pp. 780-785. doi:10.1016/j.jinorgbio.2006.01.026 ISSN 0162-0134.
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Official URL: http://dx.doi.org/10.1016/j.jinorgbio.2006.01.026
Abstract
We briefly review different approaches to calculating the Heisenberg exchange coupling between two weakly coupled metal centres in a complex, with particular emphasis on using multiconfigurational methods to treat individually all the states that arise, without the use of symmetry breaking to obtain a mixed state in which the spins are coupled antiferromagnetically. We illustrate the multiconfigurational approach first using very accurate calculations on two weakly interacting high-spin nitrogen atoms, and then we use these very accurate results to calibrate broken-symmetry single configuration approaches, including density-functional theory with various different functionals. We then consider a dinuclear iron complex chosen to reproduce qualitatively the environment around the diiron-dioxygen "diamond core" in soluble methane monooxygenase hydroxylase. Agreement between high-level multiconfigurational methods and broken-symmetry density-functional theory is only fair. (c) 2006 Published by Elsevier Inc.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Journal or Publication Title: | JOURNAL OF INORGANIC BIOCHEMISTRY | ||||
Publisher: | ELSEVIER SCIENCE INC | ||||
ISSN: | 0162-0134 | ||||
Official Date: | April 2006 | ||||
Dates: |
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Volume: | 100 | ||||
Number: | 4 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 780-785 | ||||
DOI: | 10.1016/j.jinorgbio.2006.01.026 | ||||
Publication Status: | Published |
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