Electron density redistribution and quadrupole coupling constants (QCC) in XY⋯NH3 complexes were analyzed. Data on bond lengths and QCC calculated by the BHandHLYP/aug-cc-pVTZ were used to compare the results obtained with experimental data of rotational spectroscopy. Analysis of QCC values and of the results of approximation of the natural bonding orbitals reveals prevailing electrostatic nature of intermolecular interaction.
|Number of pages||6|
|Journal||Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya|
|Publication status||Published - Jan 2003|
ASJC Scopus subject areas
- Inorganic Chemistry