Structural and spectral consequences of ion pairing. III. A theoretical study of NO3-Li+ and NO3-Na+

J. S. Francisco, I. H. Williams

Research output: Contribution to journalArticle


Ion pairs NO3-Li+ and NO3-Na+ are predicted by ab initio calculations at the 3-21G* level of SCF MO theory to prefer bidentate structures. The bidentate structures are more stable by 110.9 and 92.0 kJ mol-1 for lithium and sodium cations, respectively, relative to that of the monodentate structures with the same cation. Calculated frequencies are in agreement with those observed in matrix isolation studies. Characteristic isotopic frequency and intensity patterns are predicted for both monodentate and bidentate structures; these allow for unambiguous discrimination between the two types of coordination.

Original languageEnglish
Pages (from-to)389-397
Number of pages9
JournalChemical Physics
Issue number3
Publication statusPublished - 1 Mar 1988

ASJC Scopus subject areas

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

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