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.
A. E. Pain and I. H. Williams, J. Chem. Soc., Chem. Commun., 1988, 1367 DOI: 10.1039/C39880001367
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