Electronic structures of tin, antimony, titanium, and niobium chloride complexes were analyzed using density functional theory. Parameters of nuclear quadrupole resonance spectra calculated using pseudopotential and all-electron basis states were compared with the experimental values. It was shown that the use of the central atom pseudopotential leads to a significant deviation of the atomic quadrupole coupling constants from their experimental values. The bonding in complexes was analyzed by making use of the natural orbitals of metal-chlorine and metal-ligand bonds. Donor-aceptor interactions in complexes of main group elements are described within the framework of sp-hybridization, while those in the transition element complexes, within the sd-hybridization framework.
|Number of pages||7|
|Journal||Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya|
|Publication status||Published - Jan 2003|
ASJC Scopus subject areas
- Inorganic Chemistry