Ab initio study of rearrangements on the (CH)(sub 2)(BR)(sub 2), R=H, and NH2 potential energy surfaces

A comprehensive analyzes of the (CH)(sub 2)(BR)(sub 2) potential energy surface is carried out at the [MP4/6-311+G(d,p)]/MP2/6-31G(d) level. The rearrangement of 1,3-diamino-1,3-diboretene (1-NH2) to 1,-diamino-1,2-diamino-1,2-diboretene (2-NH2) was computed and compared to the rearrangement in the parent and the effect of the amino group was to substantially increase the barrier height and stabilize the product, 2-NH2.