The Structure of Pseudohalides-The Existence of a New Isomer

Research output: Contribution to journalArticle

25 Citations (Scopus)


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
Issue number14
Publication statusPublished - Jul 1 1994

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'The Structure of Pseudohalides-The Existence of a New Isomer'. Together they form a unique fingerprint.

  • Cite this