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Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase. 1. Reactions with H, O, HO, and HO2.

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Title: Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase. 1. Reactions with H, O, HO, and HO2.
Authors: Z. F. Xu1, M. C. Lin1
Source: Journal of Physical Chemistry A. Jul2009, Vol. 113 Issue 30, p8811-8817. 7p.
Subjects: Potential energy surfaces, Oxidation-reduction reaction, Acids, Intermediates (Chemistry), Temperature effect, Chemical reactions, Metathesis reactions
Abstract: The potential energy surfaces of four reactions including (a) HOCl + H, (b) HOCl + O, (c) HOCl + HO, (d) HOCl + HO2, have been studied by the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ, CCSD(T)/aug-cc-pVTZ//CCSD/cc-pVDZ, and CCSD(T)/6-311+G(3df,2p)//BH&HLYP/6-311+G(3df,2p) levels of theory. For both HOCl + H and HOCl + O, the direct Cl-abstraction channels take place via the lowest energy barriers; for both HOCl + HO and HOCl + HO2, the lowest energy barrier channels are the indirect H-abstraction reactions by HOx(x= 1, 2) via long-lived reaction intermediates. The rate constants for the low barrier channels have been calculated in the temperature range 200−3000 K by statistical theory. The predicted rate constants for HOCl + H and HOCl + HO are in good agreement with experimental results whereas that for HOCl + O was found to be in disagreement with the majority of available experimental data, suggesting a need for further improvement in theory and/or experiment. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A 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: 43794076
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  Data: Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase. 1. Reactions with H, O, HO, and HO2.
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  Data: <searchLink fieldCode="AR" term="%22Z%2E+F%2E+Xu%22">Z. F. Xu</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22M%2E+C%2E+Lin%22">M. C. Lin</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Jul2009, Vol. 113 Issue 30, p8811-8817. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Oxidation-reduction+reaction%22">Oxidation-reduction reaction</searchLink><br /><searchLink fieldCode="DE" term="%22Acids%22">Acids</searchLink><br /><searchLink fieldCode="DE" term="%22Intermediates+%28Chemistry%29%22">Intermediates (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature+effect%22">Temperature effect</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+reactions%22">Chemical reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Metathesis+reactions%22">Metathesis reactions</searchLink>
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  Label: Abstract
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  Data: The potential energy surfaces of four reactions including (a) HOCl + H, (b) HOCl + O, (c) HOCl + HO, (d) HOCl + HO2, have been studied by the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ, CCSD(T)/aug-cc-pVTZ//CCSD/cc-pVDZ, and CCSD(T)/6-311+G(3df,2p)//BH&HLYP/6-311+G(3df,2p) levels of theory. For both HOCl + H and HOCl + O, the direct Cl-abstraction channels take place via the lowest energy barriers; for both HOCl + HO and HOCl + HO2, the lowest energy barrier channels are the indirect H-abstraction reactions by HOx(x= 1, 2) via long-lived reaction intermediates. The rate constants for the low barrier channels have been calculated in the temperature range 200−3000 K by statistical theory. The predicted rate constants for HOCl + H and HOCl + HO are in good agreement with experimental results whereas that for HOCl + O was found to be in disagreement with the majority of available experimental data, suggesting a need for further improvement in theory and/or experiment. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physical Chemistry A 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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    Identifiers:
      – Type: doi
        Value: 10.1021/jp905136h
    Languages:
      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 8811
    Subjects:
      – SubjectFull: Potential energy surfaces
        Type: general
      – SubjectFull: Oxidation-reduction reaction
        Type: general
      – SubjectFull: Acids
        Type: general
      – SubjectFull: Intermediates (Chemistry)
        Type: general
      – SubjectFull: Temperature effect
        Type: general
      – SubjectFull: Chemical reactions
        Type: general
      – SubjectFull: Metathesis reactions
        Type: general
    Titles:
      – TitleFull: Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase. 1. Reactions with H, O, HO, and HO2.
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            NameFull: Z. F. Xu
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            – D: 30
              M: 07
              Text: Jul2009
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              Y: 2009
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              Value: 113
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              Value: 30
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            – TitleFull: Journal of Physical Chemistry A
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