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Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis.

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Title: Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis.
Authors: Nisa, Riffat Un1, Hashmi, Muhammad Ali2, Sajjad, Saira1, Mahmood, Tariq1, Iqbal, Javed3, Ayub, Khurshid1 khurshid@ciit.net.pk
Source: Journal of Organometallic Chemistry. Apr2016, Vol. 808, p78-86. 9p.
Subjects: Quantum chemistry, Acceleration (Mechanics), Electrocyclic reactions (Chemistry), Metal catalysts, Reductive elimination (Chemistry), Activation energy
Abstract: Acceleration of the electrocyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene through early transition metal catalysis is investigated through quantum mechanical methods. The reaction proceeds in a non-pericyclic fashion involving two fundamental steps of catalysis (oxidative addition and reductive elimination), and the calculated acceleration effect is very large, up to 24 kcal mol −1 . Electrocyclization is highly dependent on the nature, formal oxidation state and coordination number of metal. Ligands are also predicted to show tremendous effect on the activation barrier of a reaction. Lowest activation energy is observed for [Nb(CHD)] +3 (5.63 kcal mol −1 ) where Nb is in its highest possible oxidation state i.e. +5. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Organometallic Chemistry is the property of Elsevier B.V. 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.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 113826123
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis.
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  Data: <searchLink fieldCode="AR" term="%22Nisa%2C+Riffat+Un%22">Nisa, Riffat Un</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Hashmi%2C+Muhammad+Ali%22">Hashmi, Muhammad Ali</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Sajjad%2C+Saira%22">Sajjad, Saira</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Mahmood%2C+Tariq%22">Mahmood, Tariq</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Iqbal%2C+Javed%22">Iqbal, Javed</searchLink><relatesTo>3</relatesTo><br /><searchLink fieldCode="AR" term="%22Ayub%2C+Khurshid%22">Ayub, Khurshid</searchLink><relatesTo>1</relatesTo><i> khurshid@ciit.net.pk</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Organometallic+Chemistry%22">Journal of Organometallic Chemistry</searchLink>. Apr2016, Vol. 808, p78-86. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Acceleration+%28Mechanics%29%22">Acceleration (Mechanics)</searchLink><br /><searchLink fieldCode="DE" term="%22Electrocyclic+reactions+%28Chemistry%29%22">Electrocyclic reactions (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+catalysts%22">Metal catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Reductive+elimination+%28Chemistry%29%22">Reductive elimination (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink>
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  Data: Acceleration of the electrocyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene through early transition metal catalysis is investigated through quantum mechanical methods. The reaction proceeds in a non-pericyclic fashion involving two fundamental steps of catalysis (oxidative addition and reductive elimination), and the calculated acceleration effect is very large, up to 24 kcal mol −1 . Electrocyclization is highly dependent on the nature, formal oxidation state and coordination number of metal. Ligands are also predicted to show tremendous effect on the activation barrier of a reaction. Lowest activation energy is observed for [Nb(CHD)] +3 (5.63 kcal mol −1 ) where Nb is in its highest possible oxidation state i.e. +5. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Journal of Organometallic Chemistry is the property of Elsevier B.V. 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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      – Type: doi
        Value: 10.1016/j.jorganchem.2016.02.017
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 78
    Subjects:
      – SubjectFull: Quantum chemistry
        Type: general
      – SubjectFull: Acceleration (Mechanics)
        Type: general
      – SubjectFull: Electrocyclic reactions (Chemistry)
        Type: general
      – SubjectFull: Metal catalysts
        Type: general
      – SubjectFull: Reductive elimination (Chemistry)
        Type: general
      – SubjectFull: Activation energy
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      – TitleFull: Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis.
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            NameFull: Nisa, Riffat Un
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            NameFull: Hashmi, Muhammad Ali
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            NameFull: Sajjad, Saira
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            NameFull: Mahmood, Tariq
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            NameFull: Iqbal, Javed
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              M: 04
              Text: Apr2016
              Type: published
              Y: 2016
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              Value: 808
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