SCHEDULED MAINTENANCE
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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