Ab initio calculations for hydride transfer from HNCH2 to HCNH+ with full optimisation at the MP2/6-311G** level predict that orientation of nitrogen lone pairs antiperiplanar to the transition-state C ⋯ H bonds lowers the reaction barrier by 22 kJ mol-1, but that a quasi-cyclic transition structure with synperiplanar lone pairs is even more favourable, being lower in energy by another 46 kJ mol-1.
|Number of pages
|Journal of the Chemical Society, Chemical Communications
|Published - 1 Jan 1988
ASJC Scopus subject areas
- Molecular Medicine