TY - JOUR
T1 - The bonding of ethylene to titanium halides
T2 - An SCF-Xα-scattered-wave study of clusters relevant to Ziegler-Natta catalysts
AU - Rösch, N.
AU - Johnson, K. H.
PY - 1976/10
Y1 - 1976/10
N2 - SCF-Xα-scattered-wave calculations on TiF3-6 and TiCl3-6 clusters demonstrate the large ionic character in the electronic structure of these complexes (and the related titanium trihalides). Excitation energies for d-d transitions and charge-transfer transitions are well reproduced. By replacing one L- ligand by ethylene to form [Ti(C2H4)L5]2- (L = F, Cl), model "surface complexes" are set up, relevant as intermediates in a Ziegler-Natta polymerization reaction. A comparison with Zeise's anion [Pt(C2H4)Cl3]- shows a weaker bonding component, but significantly enlarged π* back- bonding. This is attributed to the different influence of the ligand environment on the metal d orbitals.
AB - SCF-Xα-scattered-wave calculations on TiF3-6 and TiCl3-6 clusters demonstrate the large ionic character in the electronic structure of these complexes (and the related titanium trihalides). Excitation energies for d-d transitions and charge-transfer transitions are well reproduced. By replacing one L- ligand by ethylene to form [Ti(C2H4)L5]2- (L = F, Cl), model "surface complexes" are set up, relevant as intermediates in a Ziegler-Natta polymerization reaction. A comparison with Zeise's anion [Pt(C2H4)Cl3]- shows a weaker bonding component, but significantly enlarged π* back- bonding. This is attributed to the different influence of the ligand environment on the metal d orbitals.
UR - https://www.scopus.com/pages/publications/0017095553
U2 - 10.1016/0304-5102(76)85001-8
DO - 10.1016/0304-5102(76)85001-8
M3 - Article
AN - SCOPUS:0017095553
SN - 0304-5102
VL - 1
SP - 395
EP - 410
JO - Journal of Molecular Catalysis
JF - Journal of Molecular Catalysis
IS - 6
ER -