Bibliographic Details
| Title: |
Ab InitioModeling of the Effect of Oxidation Coupledwith HnO Deprotonation on CarboxylateLigands in Mn/Ca Clusters. |
| Authors: |
Chuah, Wooi Yee1, Stranger, Rob1, Pace, Ron J.1, Krausz, Elmars1, Frankcombe, Terry J.1 |
| Source: |
Journal of Physical Chemistry B. Apr2014, Vol. 118 Issue 13, p3553-3558. 6p. |
| Subjects: |
Nitroxyl, Proton transfer reactions, Carboxylates, Ligands (Chemistry), Manganese clusters, Oxidation, Metal complexes |
| Abstract: |
Oxidation of some manganese complexescontaining both carboxylateand water/hydroxo ligands does not result in changes to the carboxylatestretching frequencies. The water oxidizing complex of photosystemII is one motivating example. On the basis of electronic structuretheory calculations, we here suggest that the deprotonation of wateror hydroxo ligands minimizes changes in the vibrational frequenciesof coligating carboxylates, rendering the carboxylate modes “invisible”in FTIR difference spectroscopy. This deprotonation of water/hydroxoligands was also found to balance the redox potentials of the Mn(II)/Mn(III)and Mn(III)/Mn(IV) couples, allowing the possibility for successivemanganese oxidations at a relatively constant redox potential. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
