The results of ab initio and semiempirical calculations are used to analyze the frequency changes in the NQR, X-ray fluorescence, and photoelectron spectra of the ICl • Py complex. A comparison of the calculated MO energies with the experimental ionization potentials made it possible to explain the stability of the complex. The results obtained are used to elucidate the origin of the complexation-induced chlorine, iodine, and nitrogen NQR frequency shifts.
|Number of pages||5|
|Journal||Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya|
|Publication status||Published - Jan 1998|
ASJC Scopus subject areas
- Inorganic Chemistry