The equilibrium structure of methyl pseudohalides: an ab initio study

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Abstract

Ab initio calculations have been carried out on the molecules CH3NCX and CH3XCN (XO, S and Se). It was found that these molecules all have a bent equilibrium structure. The relatively more rigid CH3XCN molecules can be sufficiently well ever, requires that at least partial allowance is made for the correlation energy. According to these calculations, CH3NCO, CH3NCS and CH3SeCN are the more stable isomers.

Original languageEnglish
Pages (from-to)245-251
Number of pages7
JournalChemical Physics Letters
Volume189
Issue number3
DOIs
Publication statusPublished - Feb 7 1992

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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