Gradient paths of the reactions of electrophilic addition of HF to ethylene and 1,2 H-shift in H2PN

Abstract

It is shown that the gradient path of the electrophilic addition of HF to ethylene includes two different gradient lines. The first gradient line goes through two sequential saddle points (transition structures) and bypasses the minimum of reaction products. The other gradient line, which corresponds to internal rotation in ethane, joins two minima of reaction products and goes only through the second saddle point. The gradient path of the reaction of 1,2 H-shift in H2PN consists of two equivalent gradient lines that simultaneously join the minima of reactants and products.