The Structure of Pseudohalides-The Existence of a New Isomer

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Abstract

The pseudohalides MNCO, MNCS, and MN3 (M = Li, BeH, BH2, Na, MgH, A1H2) were investigated by ab initio calculations, and a new isomer with a four-membered planar cyclic structure was found. The stabilities and isomerization barriers were calculated for these molecules. Three of them, NaNCS, LiNCS, and NaN3, are possible candidates for future experimental investigations.

Original languageEnglish
Pages (from-to)6303-6306
Number of pages4
JournalJournal of the American Chemical Society
Volume116
Issue number14
DOIs
Publication statusPublished - Jul 1 1994

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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