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Ab InitioModeling of the Effect of Oxidation Coupledwith HnO Deprotonation on CarboxylateLigands in Mn/Ca Clusters.

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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]
Copyright of Journal of Physical Chemistry B is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 95449373
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  Data: Ab InitioModeling of the Effect of Oxidation Coupledwith HnO Deprotonation on CarboxylateLigands in Mn/Ca Clusters.
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  Data: <searchLink fieldCode="AR" term="%22Chuah%2C+Wooi+Yee%22">Chuah, Wooi Yee</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Stranger%2C+Rob%22">Stranger, Rob</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Pace%2C+Ron+J%2E%22">Pace, Ron J.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Krausz%2C+Elmars%22">Krausz, Elmars</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Frankcombe%2C+Terry+J%2E%22">Frankcombe, Terry J.</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+B%22">Journal of Physical Chemistry B</searchLink>. Apr2014, Vol. 118 Issue 13, p3553-3558. 6p.
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  Data: <searchLink fieldCode="DE" term="%22Nitroxyl%22">Nitroxyl</searchLink><br /><searchLink fieldCode="DE" term="%22Proton+transfer+reactions%22">Proton transfer reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Carboxylates%22">Carboxylates</searchLink><br /><searchLink fieldCode="DE" term="%22Ligands+%28Chemistry%29%22">Ligands (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Manganese+clusters%22">Manganese clusters</searchLink><br /><searchLink fieldCode="DE" term="%22Oxidation%22">Oxidation</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+complexes%22">Metal complexes</searchLink>
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  Data: 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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  Data: <i>Copyright of Journal of Physical Chemistry B is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1021/jp500362q
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 6
        StartPage: 3553
    Subjects:
      – SubjectFull: Nitroxyl
        Type: general
      – SubjectFull: Proton transfer reactions
        Type: general
      – SubjectFull: Carboxylates
        Type: general
      – SubjectFull: Ligands (Chemistry)
        Type: general
      – SubjectFull: Manganese clusters
        Type: general
      – SubjectFull: Oxidation
        Type: general
      – SubjectFull: Metal complexes
        Type: general
    Titles:
      – TitleFull: Ab InitioModeling of the Effect of Oxidation Coupledwith HnO Deprotonation on CarboxylateLigands in Mn/Ca Clusters.
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            NameFull: Chuah, Wooi Yee
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            NameFull: Stranger, Rob
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            NameFull: Pace, Ron J.
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            NameFull: Krausz, Elmars
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            NameFull: Frankcombe, Terry J.
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            – D: 03
              M: 04
              Text: Apr2014
              Type: published
              Y: 2014
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              Value: 118
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              Value: 13
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            – TitleFull: Journal of Physical Chemistry B
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