Theoretical evaluation of kinetic stereoelectronic effects on hydride transfer

Ann E. Pain, Ian H. Williams

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)1367-1368
Number of pages2
JournalJournal of the Chemical Society, Chemical Communications
Volume1988
Issue number20
DOIs
Publication statusPublished - 1 Jan 1988

ASJC Scopus subject areas

  • Molecular Medicine

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