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Issue 13, 1994
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Gradient-line reaction paths for 1,2, H shift reactions in phosphinonitrene and formaldehyde, and H2 elimination from formaldehyde

Abstract

The reaction pathway for the 1,2 H shift in H2PN may be described as two equivalent gradient lines(double-line reaction path) leading from phosphinonitrene to cis-phosphazene rather than to trans-phosphazene. The gradient-line reaction path does not contain branching points and coincides with the minimum-energy pathway. Two different reactions, 1,2 H shift and H2 elimination for formaldehyde, occur along two different gradient lines which both enter the minimum parallel to the softest Hessian eigenvector.

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Article type: Paper
DOI: 10.1039/FT9949001839
Citation: J. Chem. Soc., Faraday Trans., 1994,90, 1839-1847
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    Gradient-line reaction paths for 1,2, H shift reactions in phosphinonitrene and formaldehyde, and H2 elimination from formaldehyde

    R. M. Minyaev and D. J. Wales, J. Chem. Soc., Faraday Trans., 1994, 90, 1839
    DOI: 10.1039/FT9949001839

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