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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry