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Nontotally symmetric trifurcation of an SN2 reaction pathway.

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Title: Nontotally symmetric trifurcation of an SN2 reaction pathway.
Authors: Harabuchi, Yu1, Ono, Yuriko1, Maeda, Satoshi1, Taketsugu, Tetsuya1, Keipert, Kristopher2, Gordon, Mark S.2
Source: Journal of Computational Chemistry. Feb2016, Vol. 37 Issue 5, p487-493. 7p.
Subjects: Bifurcation theory, Minimum energy reaction path, Hessian matrices, Transition state theory (Chemistry), Saddlepoint approximations
Abstract: A new type of reaction pathway which involves a nontotally symmetric trifurcation was found and investigated for a typical SN2-type reaction, NC- + CH3X → NCCH3 + X- (X = F, Cl). A nontotally symmetric valley-ridge inflection (VRI) point was located along the C3 v reaction path. For X = F, the minimum energy path (MEP) starting from the transition state (TS) leads to a second-order saddle point with C3 v symmetry, which connects three product minima of Cs symmetry. For X = Cl, four product minima have been observed, of which three belong to Cs symmetry and one to C3 v symmetry. The branching path from the VRI point to the lower symmetry minima was determined by a linear interpolation technique. The branching mechanism is discussed based on the reaction path curvature and net atomic charges, and the possibility of a nonotally symmetric n-furcation is discussed. © 2015 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. Feb2016, Vol. 37 Issue 5, p487-493. 7p.
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  Data: A new type of reaction pathway which involves a nontotally symmetric trifurcation was found and investigated for a typical SN2-type reaction, NC- + CH3X → NCCH3 + X- (X = F, Cl). A nontotally symmetric valley-ridge inflection (VRI) point was located along the C3 v reaction path. For X = F, the minimum energy path (MEP) starting from the transition state (TS) leads to a second-order saddle point with C3 v symmetry, which connects three product minima of Cs symmetry. For X = Cl, four product minima have been observed, of which three belong to Cs symmetry and one to C3 v symmetry. The branching path from the VRI point to the lower symmetry minima was determined by a linear interpolation technique. The branching mechanism is discussed based on the reaction path curvature and net atomic charges, and the possibility of a nonotally symmetric n-furcation is discussed. © 2015 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell 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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        Value: 10.1002/jcc.24241
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        Text: English
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      – SubjectFull: Bifurcation theory
        Type: general
      – SubjectFull: Minimum energy reaction path
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      – SubjectFull: Hessian matrices
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      – SubjectFull: Transition state theory (Chemistry)
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      – SubjectFull: Saddlepoint approximations
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              Text: Feb2016
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